acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane

C20H30N6OS — CID 144598779

IUPACacetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane
SMILESC#C.CC.[H]/N=C(\N)c1cnc(NC(=O)NCCSC)cc1N.c1ccccc1
InChIInChI=1S/C10H16N6OS.C6H6.C2H6.C2H2/c1-18-3-2-14-10(17)16-8-4-7(11)6(5-15-8)9(12)13;1-2-4-6-5-3-1;2*1-2/h4-5H,2-3H2,1H3,(H3,12,13)(H4,11,14,15,16,17);1-6H;1-2H3;1-2H
InChIKeyPCFNQNAWNQBNMD-UHFFFAOYSA-N
MW402.57 g/mol
LogP3.39
Rot. Bonds5

About acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane

acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane (PubChem CID 144598779) has the molecular formula C20H30N6OS and a molecular weight of 402.57 g/mol. Its IUPAC name is acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane.

Molecular Properties

Compound Nameacetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane
PubChem CID144598779
Molecular FormulaC20H30N6OS
Molecular Weight402.57 g/mol
Exact Mass402.22
IUPAC Nameacetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane
SMILESC#C.CC.[H]/N=C(\N)c1cnc(NC(=O)NCCSC)cc1N.c1ccccc1
InChIInChI=1S/C10H16N6OS.C6H6.C2H6.C2H2/c1-18-3-2-14-10(17)16-8-4-7(11)6(5-15-8)9(12)13;1-2-4-6-5-3-1;2*1-2/h4-5H,2-3H2,1H3,(H3,12,13)(H4,11,14,15,16,17);1-6H;1-2H3;1-2H
InChIKeyPCFNQNAWNQBNMD-UHFFFAOYSA-N
XLogP3.39
TPSA129.91 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
CID 135293249
1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
CID 135293235
ethyl 4-amino-6-(carbamoylamino)pyridine-3-carboximidate
CID 144599211
1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea
CID 135293447
methyl 4-amino-6-[(3,4-dichlorophenyl)methylcarbamoylamino]pyridine-3-carboximidate
CID 123643244
1-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methylsulfanylethyl)urea
CID 135293268
2-methoxyethyl 4-amino-6-(carbamoylamino)pyridine-3-carboximidate
CID 144599200
1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea
CID 154798205
methyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123695637
N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide
CID 144598905
2-methoxyethyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123531420
4-amino-6-[[(1S,2S)-2-hydroxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboxamide
CID 144599383

Frequently Asked Questions

What is the IUPAC name of acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane?
The IUPAC name of acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane (CID 144598779) is acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane.
What is the SMILES notation for acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane?
The canonical SMILES for acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane is C#C.CC.[H]/N=C(\N)c1cnc(NC(=O)NCCSC)cc1N.c1ccccc1.
What is the InChIKey of acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane?
The InChIKey is PCFNQNAWNQBNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6OS.C6H6.C2H6.C2H2/c1-18-3-2-14-10(17)16-8-4-7(11)6(5-15-8)9(12)13;1-2-4-6-5-3-1;2*1-2/h4-5H,2-3H2,1H3,(H3,12,13)(H4,11,14,15,16,17);1-6H;1-2H3;1-2H.
What are the key properties of acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane?
acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane has a molecular weight of 402.57 g/mol, XLogP of 3.39, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane is sourced from PubChem (CID 144598779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).