3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C18H24N6O2S — CID 164624247

IUPAC3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1ccnc(NCc2ccccc2)n1
InChIInChI=1S/C18H24N6O2S/c25-16(26)8-12-22-18(27)21-10-4-9-19-15-7-11-20-17(24-15)23-13-14-5-2-1-3-6-14/h1-3,5-7,11H,4,8-10,12-13H2,(H,25,26)(H2,21,22,27)(H2,19,20,23,24)
InChIKeyRLOHVGOCSASVBW-UHFFFAOYSA-N
MW388.50 g/mol
LogP1.83
Rot. Bonds11

About 3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 164624247) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID164624247
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1ccnc(NCc2ccccc2)n1
InChIInChI=1S/C18H24N6O2S/c25-16(26)8-12-22-18(27)21-10-4-9-19-15-7-11-20-17(24-15)23-13-14-5-2-1-3-6-14/h1-3,5-7,11H,4,8-10,12-13H2,(H,25,26)(H2,21,22,27)(H2,19,20,23,24)
InChIKeyRLOHVGOCSASVBW-UHFFFAOYSA-N
XLogP1.83
TPSA111.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-3-[[2-(2-phenylethylamino)pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid
CID 44527893
3-[[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527923
N-benzyl-N'-pyrimidin-2-ylpentane-1,5-diamine
CID 168281962
1-Phenethyl-3-pyrimidin-2-ylthiourea
CID 4557737
N2,N4-Dibenzylpyrimidine-2,4-diamine
CID 13162554
3-[[2-(3-Pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid
CID 73010924
3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527702
4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine;butanedioic acid
CID 44602154
3-[3-[[2-(Benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164612142
3-[3-[[5-Ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164613845
3-[3-[[5-Iodo-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164614243
3-[3-[[2-(Benzylamino)-5-bromopyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164616481

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 164624247) is 3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is O=C(O)CCNC(=S)NCCCNc1ccnc(NCc2ccccc2)n1.
What is the InChIKey of 3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is RLOHVGOCSASVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S/c25-16(26)8-12-22-18(27)21-10-4-9-19-15-7-11-20-17(24-15)23-13-14-5-2-1-3-6-14/h1-3,5-7,11H,4,8-10,12-13H2,(H,25,26)(H2,21,22,27)(H2,19,20,23,24).
What are the key properties of 3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 388.50 g/mol, XLogP of 1.83, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(benzylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 164624247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).