(2-butylphenyl)carbamodithioic acid;tungsten

C11H15NS2W — CID 174689067

IUPAC(2-butylphenyl)carbamodithioic acid;tungsten
SMILESCCCCc1ccccc1NC(=S)S.[W]
InChIInChI=1S/C11H15NS2.W/c1-2-3-6-9-7-4-5-8-10(9)12-11(13)14;/h4-5,7-8H,2-3,6H2,1H3,(H2,12,13,14);
InChIKeyUGNDEEREMJVPIA-UHFFFAOYSA-N
MW409.22 g/mol
LogP3.65
Rot. Bonds4

About (2-butylphenyl)carbamodithioic acid;tungsten

(2-butylphenyl)carbamodithioic acid;tungsten (PubChem CID 174689067) has the molecular formula C11H15NS2W and a molecular weight of 409.22 g/mol. Its IUPAC name is (2-butylphenyl)carbamodithioic acid;tungsten.

Molecular Properties

Compound Name(2-butylphenyl)carbamodithioic acid;tungsten
PubChem CID174689067
Molecular FormulaC11H15NS2W
Molecular Weight409.22 g/mol
Exact Mass409.02
IUPAC Name(2-butylphenyl)carbamodithioic acid;tungsten
SMILESCCCCc1ccccc1NC(=S)S.[W]
InChIInChI=1S/C11H15NS2.W/c1-2-3-6-9-7-4-5-8-10(9)12-11(13)14;/h4-5,7-8H,2-3,6H2,1H3,(H2,12,13,14);
InChIKeyUGNDEEREMJVPIA-UHFFFAOYSA-N
XLogP3.65
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 53.65
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

(2-heptylphenyl)carbamodithioic acid
CID 14981915
(2-nonylphenyl)carbamodithioic acid;hydrate
CID 172688080
(2-propylphenyl)carbamodithioic acid
CID 87193127
zinc bis(N-(2-butylphenyl)carbamodithioate)
CID 87339212
(2-pentylphenyl)carbamothioic S-acid
CID 87699926
N-(2-butylphenyl)-2-chloroacetamide
CID 150293597
trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide
CID 173085467
1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea
CID 17299089
2-butyl-N-methylaniline;hydrochloride
CID 67695617
(2-heptadecylphenyl)carbamic acid
CID 71374202
1-N,2-N,3-N,4-N-tetrakis(2-butylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992243
1-(4-bromo-2-chlorophenyl)-3-(2-butylphenyl)thiourea
CID 17300794

Frequently Asked Questions

What is the IUPAC name of (2-butylphenyl)carbamodithioic acid;tungsten?
The IUPAC name of (2-butylphenyl)carbamodithioic acid;tungsten (CID 174689067) is (2-butylphenyl)carbamodithioic acid;tungsten.
What is the SMILES notation for (2-butylphenyl)carbamodithioic acid;tungsten?
The canonical SMILES for (2-butylphenyl)carbamodithioic acid;tungsten is CCCCc1ccccc1NC(=S)S.[W].
What is the InChIKey of (2-butylphenyl)carbamodithioic acid;tungsten?
The InChIKey is UGNDEEREMJVPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS2.W/c1-2-3-6-9-7-4-5-8-10(9)12-11(13)14;/h4-5,7-8H,2-3,6H2,1H3,(H2,12,13,14);.
What are the key properties of (2-butylphenyl)carbamodithioic acid;tungsten?
(2-butylphenyl)carbamodithioic acid;tungsten has a molecular weight of 409.22 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylphenyl)carbamodithioic acid;tungsten is sourced from PubChem (CID 174689067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).