2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide

C14H20ClN3OS — CID 9213584

IUPAC2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)C(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H20ClN3OS/c1-4-16-13(19)9-18(5-2)14(20)17-12-8-6-7-11(15)10(12)3/h6-8H,4-5,9H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyXLCQUUMAQBCMQH-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.80
Rot. Bonds5

About 2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide

2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide (PubChem CID 9213584) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide
PubChem CID9213584
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)C(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H20ClN3OS/c1-4-16-13(19)9-18(5-2)14(20)17-12-8-6-7-11(15)10(12)3/h6-8H,4-5,9H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyXLCQUUMAQBCMQH-UHFFFAOYSA-N
XLogP2.80
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149
N-(3-chloro-2-methylphenyl)-N',N'-diethylpropanediamide
CID 108951094
N-(3-chloro-2-methylphenyl)-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8692061
2-[(3-bromophenyl)carbamothioyl-ethylamino]-N-ethylacetamide
CID 9236752
3-(3-chloro-2-methylphenyl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110890389
3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653077
2-N-(3-chloro-2-methylphenyl)-6-N,6-N-diethylpyridine-2,6-dicarboxamide
CID 109098998
N-ethyl-2-[ethyl-[(4-fluorophenyl)carbamothioyl]amino]acetamide
CID 9213542
N-(3-chloro-2-methylphenyl)-2-[2-(diethylamino)-2-oxoethyl]sulfanylacetamide
CID 112763311
N-(3-chloro-2-methylphenyl)-2-(N-ethylanilino)acetamide
CID 54808857
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide?
The IUPAC name of 2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide (CID 9213584) is 2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide is CCNC(=O)CN(CC)C(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of 2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide?
The InChIKey is XLCQUUMAQBCMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-4-16-13(19)9-18(5-2)14(20)17-12-8-6-7-11(15)10(12)3/h6-8H,4-5,9H2,1-3H3,(H,16,19)(H,17,20).
What are the key properties of 2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide?
2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide has a molecular weight of 313.85 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide is sourced from PubChem (CID 9213584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).