pentyl(trichloromethyl)carbamothioic S-acid

C7H12Cl3NOS — CID 88778299

IUPACpentyl(trichloromethyl)carbamothioic S-acid
SMILESCCCCCN(C(=O)S)C(Cl)(Cl)Cl
InChIInChI=1S/C7H12Cl3NOS/c1-2-3-4-5-11(6(12)13)7(8,9)10/h2-5H2,1H3,(H,12,13)
InChIKeyUNSOUWOCXBZOFR-UHFFFAOYSA-N
MW264.60 g/mol
LogP3.86
Rot. Bonds4

About pentyl(trichloromethyl)carbamothioic S-acid

pentyl(trichloromethyl)carbamothioic S-acid (PubChem CID 88778299) has the molecular formula C7H12Cl3NOS and a molecular weight of 264.60 g/mol. Its IUPAC name is pentyl(trichloromethyl)carbamothioic S-acid.

Molecular Properties

Compound Namepentyl(trichloromethyl)carbamothioic S-acid
PubChem CID88778299
Molecular FormulaC7H12Cl3NOS
Molecular Weight264.60 g/mol
Exact Mass262.97
IUPAC Namepentyl(trichloromethyl)carbamothioic S-acid
SMILESCCCCCN(C(=O)S)C(Cl)(Cl)Cl
InChIInChI=1S/C7H12Cl3NOS/c1-2-3-4-5-11(6(12)13)7(8,9)10/h2-5H2,1H3,(H,12,13)
InChIKeyUNSOUWOCXBZOFR-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

di(undecyl)carbamothioic S-acid
CID 87619632
didodecylcarbamothioic S-acid
CID 87178989
carbamothioic S-acid;dihexadecylcarbamothioic S-acid
CID 88597147
octadecyl(propan-2-yl)carbamothioic S-acid
CID 87780649
hexyl(sulfanyl)carbamic acid
CID 175548234
sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride
CID 173324425
N-acetyl-N-decylacetamide
CID 57029087
1-dodecyl-1-sulfanylurea
CID 57291186
aminocarbamothioic S-acid;amino(pentyl)carbamothioic S-acid
CID 87290323
carbonic acid;N,N-dipentylpentan-1-amine
CID 157318586
2,2-dioctylundecanethioic S-acid
CID 87743498
2,2-bis(sulfanyl)octanethioic S-acid
CID 175527063

Frequently Asked Questions

What is the IUPAC name of pentyl(trichloromethyl)carbamothioic S-acid?
The IUPAC name of pentyl(trichloromethyl)carbamothioic S-acid (CID 88778299) is pentyl(trichloromethyl)carbamothioic S-acid.
What is the SMILES notation for pentyl(trichloromethyl)carbamothioic S-acid?
The canonical SMILES for pentyl(trichloromethyl)carbamothioic S-acid is CCCCCN(C(=O)S)C(Cl)(Cl)Cl.
What is the InChIKey of pentyl(trichloromethyl)carbamothioic S-acid?
The InChIKey is UNSOUWOCXBZOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl3NOS/c1-2-3-4-5-11(6(12)13)7(8,9)10/h2-5H2,1H3,(H,12,13).
What are the key properties of pentyl(trichloromethyl)carbamothioic S-acid?
pentyl(trichloromethyl)carbamothioic S-acid has a molecular weight of 264.60 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl(trichloromethyl)carbamothioic S-acid is sourced from PubChem (CID 88778299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).