2-azido-4-chlorobenzenecarbothioamide

C7H5ClN4S — CID 169326578

IUPAC2-azido-4-chlorobenzenecarbothioamide
SMILES[N-]=[N+]=Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C7H5ClN4S/c8-4-1-2-5(7(9)13)6(3-4)11-12-10/h1-3H,(H2,9,13)
InChIKeyASEDAJIIVRTCGC-UHFFFAOYSA-N
MW212.67 g/mol
LogP2.92
Rot. Bonds2

About 2-azido-4-chlorobenzenecarbothioamide

2-azido-4-chlorobenzenecarbothioamide (PubChem CID 169326578) has the molecular formula C7H5ClN4S and a molecular weight of 212.67 g/mol. Its IUPAC name is 2-azido-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-azido-4-chlorobenzenecarbothioamide
PubChem CID169326578
Molecular FormulaC7H5ClN4S
Molecular Weight212.67 g/mol
Exact Mass211.99
IUPAC Name2-azido-4-chlorobenzenecarbothioamide
SMILES[N-]=[N+]=Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C7H5ClN4S/c8-4-1-2-5(7(9)13)6(3-4)11-12-10/h1-3H,(H2,9,13)
InChIKeyASEDAJIIVRTCGC-UHFFFAOYSA-N
XLogP2.92
TPSA74.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.67
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-azido-4-chloro-N,N-dimethylbenzamide
CID 169324899
methyl 2-[(2-azido-4-chlorobenzoyl)amino]propanoate
CID 138737748
2-azido-5-chlorobenzenethiol
CID 150684817
5-chloro-2-hydroxybenzenecarbothioamide
CID 135760562
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186
4-chloro-2-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 63094363
4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 114323128
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
2-(4-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63519808
4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide
CID 83016390
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
CID 63082355

Frequently Asked Questions

What is the IUPAC name of 2-azido-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-azido-4-chlorobenzenecarbothioamide (CID 169326578) is 2-azido-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-azido-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-azido-4-chlorobenzenecarbothioamide is [N-]=[N+]=Nc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 2-azido-4-chlorobenzenecarbothioamide?
The InChIKey is ASEDAJIIVRTCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4S/c8-4-1-2-5(7(9)13)6(3-4)11-12-10/h1-3H,(H2,9,13).
What are the key properties of 2-azido-4-chlorobenzenecarbothioamide?
2-azido-4-chlorobenzenecarbothioamide has a molecular weight of 212.67 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 169326578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).