N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide

C18H18N4OS — CID 11724702

IUPACN-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide
SMILESN#CCNC(=O)C(Cc1ccccc1)NC(=S)Nc1ccccc1
InChIInChI=1S/C18H18N4OS/c19-11-12-20-17(23)16(13-14-7-3-1-4-8-14)22-18(24)21-15-9-5-2-6-10-15/h1-10,16H,12-13H2,(H,20,23)(H2,21,22,24)
InChIKeyGQLFTMNMFOIWAG-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.22
Rot. Bonds6

About N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide

N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide (PubChem CID 11724702) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide
PubChem CID11724702
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide
SMILESN#CCNC(=O)C(Cc1ccccc1)NC(=S)Nc1ccccc1
InChIInChI=1S/C18H18N4OS/c19-11-12-20-17(23)16(13-14-7-3-1-4-8-14)22-18(24)21-15-9-5-2-6-10-15/h1-10,16H,12-13H2,(H,20,23)(H2,21,22,24)
InChIKeyGQLFTMNMFOIWAG-UHFFFAOYSA-N
XLogP2.22
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide
CID 87927236
N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
CID 87927842
(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 10949332
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide
CID 10473281
(2R)-2-[[(2R)-2-methoxypropanoyl]amino]-N,3-diphenylpropanamide
CID 95617951
benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate
CID 135183764
N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide
CID 87927206
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide?
The IUPAC name of N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide (CID 11724702) is N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide?
The canonical SMILES for N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide is N#CCNC(=O)C(Cc1ccccc1)NC(=S)Nc1ccccc1.
What is the InChIKey of N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide?
The InChIKey is GQLFTMNMFOIWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c19-11-12-20-17(23)16(13-14-7-3-1-4-8-14)22-18(24)21-15-9-5-2-6-10-15/h1-10,16H,12-13H2,(H,20,23)(H2,21,22,24).
What are the key properties of N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide?
N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide has a molecular weight of 338.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide is sourced from PubChem (CID 11724702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).