1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride

C33H37Cl2N13S2 — CID 161458153

IUPAC1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=S)Nc2ccccc2)n1.Nc1ccccn1.S=C(Cl)Cl
InChIInChI=1S/C17H18N6S.C10H13N5.C5H6N2.CCl2S/c1-12(2)23-11-18-22-16(23)14-9-6-10-15(20-14)21-17(24)19-13-7-4-3-5-8-13;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;6-5-3-1-2-4-7-5;2-1(3)4/h3-12H,1-2H3,(H2,19,20,21,24);3-7H,1-2H3,(H2,11,13);1-4H,(H2,6,7);
InChIKeyWBLANKLNXWQNKW-UHFFFAOYSA-N
MW750.79 g/mol
LogP7.65
Rot. Bonds6

About 1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride

1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride (PubChem CID 161458153) has the molecular formula C33H37Cl2N13S2 and a molecular weight of 750.79 g/mol. Its IUPAC name is 1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride.

Molecular Properties

Compound Name1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride
PubChem CID161458153
Molecular FormulaC33H37Cl2N13S2
Molecular Weight750.79 g/mol
Exact Mass749.21
IUPAC Name1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=S)Nc2ccccc2)n1.Nc1ccccn1.S=C(Cl)Cl
InChIInChI=1S/C17H18N6S.C10H13N5.C5H6N2.CCl2S/c1-12(2)23-11-18-22-16(23)14-9-6-10-15(20-14)21-17(24)19-13-7-4-3-5-8-13;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;6-5-3-1-2-4-7-5;2-1(3)4/h3-12H,1-2H3,(H2,19,20,21,24);3-7H,1-2H3,(H2,11,13);1-4H,(H2,6,7);
InChIKeyWBLANKLNXWQNKW-UHFFFAOYSA-N
XLogP7.65
TPSA176.19 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.79
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride 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-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride?
The IUPAC name of 1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride (CID 161458153) is 1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride.
What is the SMILES notation for 1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride?
The canonical SMILES for 1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride is CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=S)Nc2ccccc2)n1.Nc1ccccn1.S=C(Cl)Cl.
What is the InChIKey of 1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride?
The InChIKey is WBLANKLNXWQNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S.C10H13N5.C5H6N2.CCl2S/c1-12(2)23-11-18-22-16(23)14-9-6-10-15(20-14)21-17(24)19-13-7-4-3-5-8-13;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;6-5-3-1-2-4-7-5;2-1(3)4/h3-12H,1-2H3,(H2,19,20,21,24);3-7H,1-2H3,(H2,11,13);1-4H,(H2,6,7);.
What are the key properties of 1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride?
1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride has a molecular weight of 750.79 g/mol, XLogP of 7.65, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]thiourea;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;pyridin-2-amine;thiocarbonyl dichloride is sourced from PubChem (CID 161458153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).