4-(4-carbamothioylphenyl)benzenecarbothioamide

C14H12N2S2 — CID 101047178

IUPAC4-(4-carbamothioylphenyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(-c2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C14H12N2S2/c15-13(17)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(16)18/h1-8H,(H2,15,17)(H2,16,18)
InChIKeyDVLTURCBOPBXJH-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.62
Rot. Bonds3

About 4-(4-carbamothioylphenyl)benzenecarbothioamide

4-(4-carbamothioylphenyl)benzenecarbothioamide (PubChem CID 101047178) has the molecular formula C14H12N2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 4-(4-carbamothioylphenyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(4-carbamothioylphenyl)benzenecarbothioamide
PubChem CID101047178
Molecular FormulaC14H12N2S2
Molecular Weight272.40 g/mol
Exact Mass272.04
IUPAC Name4-(4-carbamothioylphenyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(-c2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C14H12N2S2/c15-13(17)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(16)18/h1-8H,(H2,15,17)(H2,16,18)
InChIKeyDVLTURCBOPBXJH-UHFFFAOYSA-N
XLogP2.62
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamothioylphenyl)benzenecarbothioamide?
The IUPAC name of 4-(4-carbamothioylphenyl)benzenecarbothioamide (CID 101047178) is 4-(4-carbamothioylphenyl)benzenecarbothioamide.
What is the SMILES notation for 4-(4-carbamothioylphenyl)benzenecarbothioamide?
The canonical SMILES for 4-(4-carbamothioylphenyl)benzenecarbothioamide is NC(=S)c1ccc(-c2ccc(C(N)=S)cc2)cc1.
What is the InChIKey of 4-(4-carbamothioylphenyl)benzenecarbothioamide?
The InChIKey is DVLTURCBOPBXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S2/c15-13(17)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(16)18/h1-8H,(H2,15,17)(H2,16,18).
What are the key properties of 4-(4-carbamothioylphenyl)benzenecarbothioamide?
4-(4-carbamothioylphenyl)benzenecarbothioamide has a molecular weight of 272.40 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamothioylphenyl)benzenecarbothioamide is sourced from PubChem (CID 101047178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).