2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide

C14H20ClN3OS — CID 63087465

IUPAC2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide
SMILESCCN(CC(=O)NC(C)C)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H20ClN3OS/c1-4-18(8-13(19)17-9(2)3)12-6-5-10(14(16)20)7-11(12)15/h5-7,9H,4,8H2,1-3H3,(H2,16,20)(H,17,19)
InChIKeyPVZDZSKGFQEGRT-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.33
Rot. Bonds6

About 2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide

2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide (PubChem CID 63087465) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide
PubChem CID63087465
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide
SMILESCCN(CC(=O)NC(C)C)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H20ClN3OS/c1-4-18(8-13(19)17-9(2)3)12-6-5-10(14(16)20)7-11(12)15/h5-7,9H,4,8H2,1-3H3,(H2,16,20)(H,17,19)
InChIKeyPVZDZSKGFQEGRT-UHFFFAOYSA-N
XLogP2.33
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-propan-2-ylacetamide
CID 63371225
2-(2-carbamothioyl-N-ethyl-5-methylanilino)-N-propan-2-ylacetamide
CID 62302942
methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate
CID 63087138
2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide
CID 63087470
3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 81151891
2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide
CID 54948273
2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide
CID 79512883
3-chloro-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
CID 81152000
2-[2-(aminomethyl)-5-chloro-N-ethylanilino]-N-propan-2-ylacetamide
CID 63081108
3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide
CID 103188991
2-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-N-propan-2-ylacetamide
CID 54986481
3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 63519079

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide (CID 63087465) is 2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide is CCN(CC(=O)NC(C)C)c1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide?
The InChIKey is PVZDZSKGFQEGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-4-18(8-13(19)17-9(2)3)12-6-5-10(14(16)20)7-11(12)15/h5-7,9H,4,8H2,1-3H3,(H2,16,20)(H,17,19).
What are the key properties of 2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide?
2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide has a molecular weight of 313.85 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide is sourced from PubChem (CID 63087465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).