4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide

C16H21ClN2S — CID 63518513

IUPAC4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1Cl)C1CC2CCC1C2
InChIInChI=1S/C16H21ClN2S/c1-9(13-7-10-2-3-11(13)6-10)19-15-5-4-12(16(18)20)8-14(15)17/h4-5,8-11,13,19H,2-3,6-7H2,1H3,(H2,18,20)
InChIKeyNOMSEKWJRGUKNK-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.21
Rot. Bonds4

About 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide

4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide (PubChem CID 63518513) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide
PubChem CID63518513
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1Cl)C1CC2CCC1C2
InChIInChI=1S/C16H21ClN2S/c1-9(13-7-10-2-3-11(13)6-10)19-15-5-4-12(16(18)20)8-14(15)17/h4-5,8-11,13,19H,2-3,6-7H2,1H3,(H2,18,20)
InChIKeyNOMSEKWJRGUKNK-UHFFFAOYSA-N
XLogP4.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.21
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

4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide
CID 82804908
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79513138
4-amino-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-methylbenzamide
CID 63356476
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid
CID 63512018
4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzene-1,4-diamine
CID 43115419
3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide
CID 113475313
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2,4-dichlorophenyl)oxamide
CID 108502946
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 55181997
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-fluorobenzenesulfonamide
CID 60712895
4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
CID 43518470

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide?
The IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide (CID 63518513) is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide?
The canonical SMILES for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide is CC(Nc1ccc(C(N)=S)cc1Cl)C1CC2CCC1C2.
What is the InChIKey of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide?
The InChIKey is NOMSEKWJRGUKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-9(13-7-10-2-3-11(13)6-10)19-15-5-4-12(16(18)20)8-14(15)17/h4-5,8-11,13,19H,2-3,6-7H2,1H3,(H2,18,20).
What are the key properties of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide?
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide has a molecular weight of 308.88 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 63518513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).