2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide

C14H17Cl2N3OS — CID 3486859

IUPAC2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide
SMILESCC(C)N(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1ccccn1
InChIInChI=1S/C14H17Cl2N3OS/c1-9(2)19(10-6-4-5-7-17-10)12(21)18-11(20)13(3)8-14(13,15)16/h4-7,9H,8H2,1-3H3,(H,18,20,21)
InChIKeyCZTSFAOJRNVXBS-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.28
Rot. Bonds3

About 2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide

2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide (PubChem CID 3486859) has the molecular formula C14H17Cl2N3OS and a molecular weight of 346.28 g/mol. Its IUPAC name is 2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide
PubChem CID3486859
Molecular FormulaC14H17Cl2N3OS
Molecular Weight346.28 g/mol
Exact Mass345.05
IUPAC Name2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide
SMILESCC(C)N(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1ccccn1
InChIInChI=1S/C14H17Cl2N3OS/c1-9(2)19(10-6-4-5-7-17-10)12(21)18-11(20)13(3)8-14(13,15)16/h4-7,9H,8H2,1-3H3,(H,18,20,21)
InChIKeyCZTSFAOJRNVXBS-UHFFFAOYSA-N
XLogP3.28
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide 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 2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide (CID 3486859) is 2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide is CC(C)N(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1ccccn1.
What is the InChIKey of 2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide?
The InChIKey is CZTSFAOJRNVXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3OS/c1-9(2)19(10-6-4-5-7-17-10)12(21)18-11(20)13(3)8-14(13,15)16/h4-7,9H,8H2,1-3H3,(H,18,20,21).
What are the key properties of 2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide?
2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide has a molecular weight of 346.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-methyl-N-[propan-2-yl(pyridin-2-yl)carbamothioyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 3486859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).