(1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide

C15H16Cl2N4OS — CID 2375904

IUPAC(1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
SMILESC[C@]1(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)CC1(Cl)Cl
InChIInChI=1S/C15H16Cl2N4OS/c1-14(10-15(14,16)17)12(22)20-13(23)21(7-3-5-18)9-11-4-2-6-19-8-11/h2,4,6,8H,3,7,9-10H2,1H3,(H,20,22,23)/t14-/m1/s1
InChIKeyQSOSSPMYMQHVQZ-CQSZACIVSA-N
MW371.29 g/mol
LogP2.78
Rot. Bonds5

About (1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide

(1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 2375904) has the molecular formula C15H16Cl2N4OS and a molecular weight of 371.29 g/mol. Its IUPAC name is (1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
PubChem CID2375904
Molecular FormulaC15H16Cl2N4OS
Molecular Weight371.29 g/mol
Exact Mass370.04
IUPAC Name(1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
SMILESC[C@]1(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)CC1(Cl)Cl
InChIInChI=1S/C15H16Cl2N4OS/c1-14(10-15(14,16)17)12(22)20-13(23)21(7-3-5-18)9-11-4-2-6-19-8-11/h2,4,6,8H,3,7,9-10H2,1H3,(H,20,22,23)/t14-/m1/s1
InChIKeyQSOSSPMYMQHVQZ-CQSZACIVSA-N
XLogP2.78
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide
CID 2377960
1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea
CID 3968740
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2818689
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452
1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62095546
1-(2-cyanoethyl)-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2533954
N-(2-cyanoethyl)-2-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 79382834
ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
CID 3846043
(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 79024967
N-(2-cyanoethyl)-3-(ethylamino)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 62851804
2-(1-aminocyclobutyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 79852125

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide (CID 2375904) is (1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide is C[C@]1(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)CC1(Cl)Cl.
What is the InChIKey of (1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is QSOSSPMYMQHVQZ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16Cl2N4OS/c1-14(10-15(14,16)17)12(22)20-13(23)21(7-3-5-18)9-11-4-2-6-19-8-11/h2,4,6,8H,3,7,9-10H2,1H3,(H,20,22,23)/t14-/m1/s1.
What are the key properties of (1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
(1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 371.29 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 2375904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).