carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid

C14H22N2O2S2 — CID 87984747

IUPACcarbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid
SMILESCCCc1cccc(NC(=O)S)c1CCC.NC(=O)S
InChIInChI=1S/C13H19NOS.CH3NOS/c1-3-6-10-8-5-9-12(14-13(15)16)11(10)7-4-2;2-1(3)4/h5,8-9H,3-4,6-7H2,1-2H3,(H2,14,15,16);(H3,2,3,4)
InChIKeyOFMPTQLAEKKKHJ-UHFFFAOYSA-N
MW314.48 g/mol
LogP4.05
Rot. Bonds5

About carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid

carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid (PubChem CID 87984747) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid
PubChem CID87984747
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Namecarbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid
SMILESCCCc1cccc(NC(=O)S)c1CCC.NC(=O)S
InChIInChI=1S/C13H19NOS.CH3NOS/c1-3-6-10-8-5-9-12(14-13(15)16)11(10)7-4-2;2-1(3)4/h5,8-9H,3-4,6-7H2,1-2H3,(H2,14,15,16);(H3,2,3,4)
InChIKeyOFMPTQLAEKKKHJ-UHFFFAOYSA-N
XLogP4.05
TPSA72.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,3-di(nonyl)phenyl]carbamothioic S-acid
CID 87179093
(2,3-dihexylphenyl)carbamothioic S-acid
CID 87178909
trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide
CID 173085467
methyl N-(3-ethyl-2-propylphenyl)carbamate
CID 142214642
[2,3-di(nonyl)phenyl]urea
CID 175243703
(2-pentylphenyl)carbamothioic S-acid
CID 87699926
(2,3-dipropylphenyl)sulfamic acid
CID 141410082
zinc;N-(2,3-dibutylphenyl)carbamothioate;carbamothioate
CID 87178982
(2,3-dihexylphenyl)carbamic acid
CID 67251451
(2,3-didodecylphenyl)carbamic acid
CID 151626949
ethane;N-(2-propylphenyl)acetamide
CID 142804217
(2-propylphenyl)carbamodithioic acid
CID 87193127

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid (CID 87984747) is carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid is CCCc1cccc(NC(=O)S)c1CCC.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid?
The InChIKey is OFMPTQLAEKKKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS.CH3NOS/c1-3-6-10-8-5-9-12(14-13(15)16)11(10)7-4-2;2-1(3)4/h5,8-9H,3-4,6-7H2,1-2H3,(H2,14,15,16);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid?
carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid has a molecular weight of 314.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;(2,3-dipropylphenyl)carbamothioic S-acid is sourced from PubChem (CID 87984747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).