4-(methylamino)benzenecarbothioamide

C8H10N2S — CID 3000566

IUPAC4-(methylamino)benzenecarbothioamide
SMILESCNc1ccc(C(N)=S)cc1
InChIInChI=1S/C8H10N2S/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5,10H,1H3,(H2,9,11)
InChIKeyNGYUDNVSCXXVBH-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.36
Rot. Bonds2

About 4-(methylamino)benzenecarbothioamide

4-(methylamino)benzenecarbothioamide (PubChem CID 3000566) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 4-(methylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(methylamino)benzenecarbothioamide
PubChem CID3000566
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name4-(methylamino)benzenecarbothioamide
SMILESCNc1ccc(C(N)=S)cc1
InChIInChI=1S/C8H10N2S/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5,10H,1H3,(H2,9,11)
InChIKeyNGYUDNVSCXXVBH-UHFFFAOYSA-N
XLogP1.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.36
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-(methylamino)benzenecarbothioamide?
The IUPAC name of 4-(methylamino)benzenecarbothioamide (CID 3000566) is 4-(methylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(methylamino)benzenecarbothioamide?
The canonical SMILES for 4-(methylamino)benzenecarbothioamide is CNc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(methylamino)benzenecarbothioamide?
The InChIKey is NGYUDNVSCXXVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5,10H,1H3,(H2,9,11).
What are the key properties of 4-(methylamino)benzenecarbothioamide?
4-(methylamino)benzenecarbothioamide has a molecular weight of 166.25 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)benzenecarbothioamide is sourced from PubChem (CID 3000566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).