butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane

C28H61N9O6S — CID 159512981

IUPACbutylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane
SMILESC.C.CCCCNC(N)=S.C[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCC(O)CN2)CC1)C(=O)O.NCC(O)CN
InChIInChI=1S/C18H31N5O5.C5H12N2S.C3H10N2O.2CH4/c1-12(17(27)28)9-20-16(26)13-4-7-23(8-5-13)15(25)3-2-6-19-18-21-10-14(24)11-22-18;1-2-3-4-7-5(6)8;4-1-3(6)2-5;;/h12-14,24H,2-11H2,1H3,(H,20,26)(H,27,28)(H2,19,21,22);2-4H2,1H3,(H3,6,7,8);3,6H,1-2,4-5H2;2*1H4/t12-;;;;/m0..../s1
InChIKeyMAVHSPVHWNDVMW-KCOFNFEMSA-N
MW651.92 g/mol
LogP-1.09
Rot. Bonds13

About butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane

butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane (PubChem CID 159512981) has the molecular formula C28H61N9O6S and a molecular weight of 651.92 g/mol. Its IUPAC name is butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane.

Molecular Properties

Compound Namebutylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane
PubChem CID159512981
Molecular FormulaC28H61N9O6S
Molecular Weight651.92 g/mol
Exact Mass651.45
IUPAC Namebutylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane
SMILESC.C.CCCCNC(N)=S.C[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCC(O)CN2)CC1)C(=O)O.NCC(O)CN
InChIInChI=1S/C18H31N5O5.C5H12N2S.C3H10N2O.2CH4/c1-12(17(27)28)9-20-16(26)13-4-7-23(8-5-13)15(25)3-2-6-19-18-21-10-14(24)11-22-18;1-2-3-4-7-5(6)8;4-1-3(6)2-5;;/h12-14,24H,2-11H2,1H3,(H,20,26)(H,27,28)(H2,19,21,22);2-4H2,1H3,(H3,6,7,8);3,6H,1-2,4-5H2;2*1H4/t12-;;;;/m0..../s1
InChIKeyMAVHSPVHWNDVMW-KCOFNFEMSA-N
XLogP-1.09
TPSA253.68 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.92
LogP ≤ 5-1.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 59099505

Frequently Asked Questions

What is the IUPAC name of butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane?
The IUPAC name of butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane (CID 159512981) is butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane.
What is the SMILES notation for butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane?
The canonical SMILES for butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane is C.C.CCCCNC(N)=S.C[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCC(O)CN2)CC1)C(=O)O.NCC(O)CN.
What is the InChIKey of butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane?
The InChIKey is MAVHSPVHWNDVMW-KCOFNFEMSA-N. The full InChI is InChI=1S/C18H31N5O5.C5H12N2S.C3H10N2O.2CH4/c1-12(17(27)28)9-20-16(26)13-4-7-23(8-5-13)15(25)3-2-6-19-18-21-10-14(24)11-22-18;1-2-3-4-7-5(6)8;4-1-3(6)2-5;;/h12-14,24H,2-11H2,1H3,(H,20,26)(H,27,28)(H2,19,21,22);2-4H2,1H3,(H3,6,7,8);3,6H,1-2,4-5H2;2*1H4/t12-;;;;/m0..../s1.
What are the key properties of butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane?
butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane has a molecular weight of 651.92 g/mol, XLogP of -1.09, 13 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butylthiourea;1,3-diaminopropan-2-ol;(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid;methane is sourced from PubChem (CID 159512981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).