N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide

C11H14ClN3OS — CID 3872004

IUPACN-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C11H14ClN3OS/c1-8(16)13-5-6-14-11(17)15-10-4-2-3-9(12)7-10/h2-4,7H,5-6H2,1H3,(H,13,16)(H2,14,15,17)
InChIKeyGMXJBFULRQUYIA-UHFFFAOYSA-N
MW271.77 g/mol
LogP1.76
Rot. Bonds4

About N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide

N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 3872004) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
PubChem CID3872004
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC NameN-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C11H14ClN3OS/c1-8(16)13-5-6-14-11(17)15-10-4-2-3-9(12)7-10/h2-4,7H,5-6H2,1H3,(H,13,16)(H2,14,15,17)
InChIKeyGMXJBFULRQUYIA-UHFFFAOYSA-N
XLogP1.76
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719601
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
N-[2-[(3-chlorophenyl)methylamino]ethyl]acetamide
CID 28710214
1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea
CID 5019399
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
N'-(3-acetamidophenyl)-N-(3-chlorophenyl)oxamide
CID 108516501
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
CID 881612
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide (CID 3872004) is N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide is CC(=O)NCCNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is GMXJBFULRQUYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c1-8(16)13-5-6-14-11(17)15-10-4-2-3-9(12)7-10/h2-4,7H,5-6H2,1H3,(H,13,16)(H2,14,15,17).
What are the key properties of N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide?
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 271.77 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 3872004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).