2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide

C19H22ClN3O3S — CID 4544132

IUPAC2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22ClN3O3S/c20-14-1-2-15(16(6-14)23(25)26)21-18(27)22-17(24)10-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H2,21,22,24,27)
InChIKeyNHFPNQQVLAFGBS-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.67
Rot. Bonds4

About 2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide

2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide (PubChem CID 4544132) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide
PubChem CID4544132
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22ClN3O3S/c20-14-1-2-15(16(6-14)23(25)26)21-18(27)22-17(24)10-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H2,21,22,24,27)
InChIKeyNHFPNQQVLAFGBS-UHFFFAOYSA-N
XLogP4.67
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4948454
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518750
2-(1-adamantyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2959876
2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948421
5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 3348491
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4948422
2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide
CID 2958999
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium
CID 9032339

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide (CID 4544132) is 2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide?
The InChIKey is NHFPNQQVLAFGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c20-14-1-2-15(16(6-14)23(25)26)21-18(27)22-17(24)10-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H2,21,22,24,27).
What are the key properties of 2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide?
2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide has a molecular weight of 407.92 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 4544132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).