S-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate

C18H20ClNOS — CID 88837175

IUPACS-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate
SMILESC#CCN(C(=O)SCc1ccc(Cl)cc1)C1CC2CCC1C2
InChIInChI=1S/C18H20ClNOS/c1-2-9-20(17-11-14-3-6-15(17)10-14)18(21)22-12-13-4-7-16(19)8-5-13/h1,4-5,7-8,14-15,17H,3,6,9-12H2
InChIKeyKDPBWEHAJRGLNW-UHFFFAOYSA-N
MW333.88 g/mol
LogP4.82
Rot. Bonds4

About S-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate

S-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate (PubChem CID 88837175) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is S-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate.

Molecular Properties

Compound NameS-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate
PubChem CID88837175
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC NameS-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate
SMILESC#CCN(C(=O)SCc1ccc(Cl)cc1)C1CC2CCC1C2
InChIInChI=1S/C18H20ClNOS/c1-2-9-20(17-11-14-3-6-15(17)10-14)18(21)22-12-13-4-7-16(19)8-5-13/h1,4-5,7-8,14-15,17H,3,6,9-12H2
InChIKeyKDPBWEHAJRGLNW-UHFFFAOYSA-N
XLogP4.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[(4-chlorophenyl)methyl] chloromethanethioate
CID 57244633
N-[benzyl-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2,6-dichlorobenzamide
CID 7176958
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide
CID 21174278
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 124832494
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 9258804
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-(2-hydroxyethyl)benzamide
CID 134126273
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376605
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608
N-(2-bicyclo[2.2.1]heptanyl)-N-(thiophen-2-ylmethyl)carbamate
CID 57371803
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 11946482
S-[(4-chlorophenyl)methyl] azepane-1-carbothioate
CID 21482006
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 23328186

Frequently Asked Questions

What is the IUPAC name of S-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate?
The IUPAC name of S-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate (CID 88837175) is S-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate.
What is the SMILES notation for S-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate?
The canonical SMILES for S-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate is C#CCN(C(=O)SCc1ccc(Cl)cc1)C1CC2CCC1C2.
What is the InChIKey of S-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate?
The InChIKey is KDPBWEHAJRGLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNOS/c1-2-9-20(17-11-14-3-6-15(17)10-14)18(21)22-12-13-4-7-16(19)8-5-13/h1,4-5,7-8,14-15,17H,3,6,9-12H2.
What are the key properties of S-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate?
S-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate has a molecular weight of 333.88 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-chlorophenyl)methyl] N-(2-bicyclo[2.2.1]heptanyl)-N-prop-2-ynylcarbamothioate is sourced from PubChem (CID 88837175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).