1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine

C23H26Cl2N8S2 — CID 163858802

IUPAC1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine
SMILESC.CN(C)c1ccn(C(=S)Nc2ccc(Cl)cc2)n1.Nc1ccn[nH]1.S=C=Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4S.C7H4ClNS.C3H5N3.CH4/c1-16(2)11-7-8-17(15-11)12(18)14-10-5-3-9(13)4-6-10;8-6-1-3-7(4-2-6)9-5-10;4-3-1-2-5-6-3;/h3-8H,1-2H3,(H,14,18);1-4H;1-2H,(H3,4,5,6);1H4
InChIKeyPASFNUURGAZHPP-UHFFFAOYSA-N
MW549.56 g/mol
LogP6.55
Rot. Bonds3

About 1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine

1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine (PubChem CID 163858802) has the molecular formula C23H26Cl2N8S2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine.

Molecular Properties

Compound Name1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine
PubChem CID163858802
Molecular FormulaC23H26Cl2N8S2
Molecular Weight549.56 g/mol
Exact Mass548.11
IUPAC Name1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine
SMILESC.CN(C)c1ccn(C(=S)Nc2ccc(Cl)cc2)n1.Nc1ccn[nH]1.S=C=Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4S.C7H4ClNS.C3H5N3.CH4/c1-16(2)11-7-8-17(15-11)12(18)14-10-5-3-9(13)4-6-10;8-6-1-3-7(4-2-6)9-5-10;4-3-1-2-5-6-3;/h3-8H,1-2H3,(H,14,18);1-4H;1-2H,(H3,4,5,6);1H4
InChIKeyPASFNUURGAZHPP-UHFFFAOYSA-N
XLogP6.55
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine?
The IUPAC name of 1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine (CID 163858802) is 1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine.
What is the SMILES notation for 1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine?
The canonical SMILES for 1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine is C.CN(C)c1ccn(C(=S)Nc2ccc(Cl)cc2)n1.Nc1ccn[nH]1.S=C=Nc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine?
The InChIKey is PASFNUURGAZHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S.C7H4ClNS.C3H5N3.CH4/c1-16(2)11-7-8-17(15-11)12(18)14-10-5-3-9(13)4-6-10;8-6-1-3-7(4-2-6)9-5-10;4-3-1-2-5-6-3;/h3-8H,1-2H3,(H,14,18);1-4H;1-2H,(H3,4,5,6);1H4.
What are the key properties of 1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine?
1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine has a molecular weight of 549.56 g/mol, XLogP of 6.55, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isothiocyanatobenzene;N-(4-chlorophenyl)-3-(dimethylamino)pyrazole-1-carbothioamide;methane;1H-pyrazol-5-amine is sourced from PubChem (CID 163858802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).