2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid

C9H15NS2 — CID 71388255

IUPAC2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid
SMILESS=C(S)NCC1CC2CCC1C2
InChIInChI=1S/C9H15NS2/c11-9(12)10-5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H2,10,11,12)
InChIKeyIQGRRUGQOJEWQZ-UHFFFAOYSA-N
MW201.36 g/mol
LogP2.23
Rot. Bonds2

About 2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid

2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid (PubChem CID 71388255) has the molecular formula C9H15NS2 and a molecular weight of 201.36 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid
PubChem CID71388255
Molecular FormulaC9H15NS2
Molecular Weight201.36 g/mol
Exact Mass201.06
IUPAC Name2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid
SMILESS=C(S)NCC1CC2CCC1C2
InChIInChI=1S/C9H15NS2/c11-9(12)10-5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H2,10,11,12)
InChIKeyIQGRRUGQOJEWQZ-UHFFFAOYSA-N
XLogP2.23
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea
CID 124868104
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea
CID 115602002
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea
CID 40547896
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylthiourea
CID 18530094
1-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)cyclopropane-1-carboxamide
CID 80599268
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide
CID 98153784
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
CID 27276337
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]butyl]urea
CID 124546515
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-carbamothioyl-2-propylpentanamide
CID 63682321
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloropropanamide
CID 63683466
2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol
CID 129374501
1-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)cycloheptane-1-carboxamide
CID 63684148

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid (CID 71388255) is 2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid is S=C(S)NCC1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid?
The InChIKey is IQGRRUGQOJEWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS2/c11-9(12)10-5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H2,10,11,12).
What are the key properties of 2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid?
2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid has a molecular weight of 201.36 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid is sourced from PubChem (CID 71388255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).