N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide

C13H15N5O3S2 — CID 10473281

IUPACN-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide
SMILESCSCC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC#N
InChIInChI=1S/C13H15N5O3S2/c1-23-8-11(12(19)15-7-6-14)17-13(22)16-9-2-4-10(5-3-9)18(20)21/h2-5,11H,7-8H2,1H3,(H,15,19)(H2,16,17,22)
InChIKeyKBYGGHRXYDOXGQ-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.25
Rot. Bonds7

About N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide

N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide (PubChem CID 10473281) has the molecular formula C13H15N5O3S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide
PubChem CID10473281
Molecular FormulaC13H15N5O3S2
Molecular Weight353.43 g/mol
Exact Mass353.06
IUPAC NameN-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide
SMILESCSCC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC#N
InChIInChI=1S/C13H15N5O3S2/c1-23-8-11(12(19)15-7-6-14)17-13(22)16-9-2-4-10(5-3-9)18(20)21/h2-5,11H,7-8H2,1H3,(H,15,19)(H2,16,17,22)
InChIKeyKBYGGHRXYDOXGQ-UHFFFAOYSA-N
XLogP1.25
TPSA120.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87927906
N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide
CID 11724702
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87926948
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
CID 8624708
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
N-[(4-nitrophenyl)carbamothioyl]butanamide
CID 3383116
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830625
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide?
The IUPAC name of N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide (CID 10473281) is N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide?
The canonical SMILES for N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide is CSCC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide?
The InChIKey is KBYGGHRXYDOXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S2/c1-23-8-11(12(19)15-7-6-14)17-13(22)16-9-2-4-10(5-3-9)18(20)21/h2-5,11H,7-8H2,1H3,(H,15,19)(H2,16,17,22).
What are the key properties of N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide?
N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide has a molecular weight of 353.43 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide is sourced from PubChem (CID 10473281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).