2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide

C12H16Cl2N4OS — CID 3598503

IUPAC2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NC(=S)NCCCn2ccnc2)CC1(Cl)Cl
InChIInChI=1S/C12H16Cl2N4OS/c1-11(7-12(11,13)14)9(19)17-10(20)16-3-2-5-18-6-4-15-8-18/h4,6,8H,2-3,5,7H2,1H3,(H2,16,17,19,20)
InChIKeyMYPMYIUTEQXIPQ-UHFFFAOYSA-N
MW335.26 g/mol
LogP1.85
Rot. Bonds5

About 2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide (PubChem CID 3598503) has the molecular formula C12H16Cl2N4OS and a molecular weight of 335.26 g/mol. Its IUPAC name is 2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide
PubChem CID3598503
Molecular FormulaC12H16Cl2N4OS
Molecular Weight335.26 g/mol
Exact Mass334.04
IUPAC Name2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NC(=S)NCCCn2ccnc2)CC1(Cl)Cl
InChIInChI=1S/C12H16Cl2N4OS/c1-11(7-12(11,13)14)9(19)17-10(20)16-3-2-5-18-6-4-15-8-18/h4,6,8H,2-3,5,7H2,1H3,(H2,16,17,19,20)
InChIKeyMYPMYIUTEQXIPQ-UHFFFAOYSA-N
XLogP1.85
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-imidazol-1-ylpropyl)-3-propylthiourea
CID 17374308
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 72845833
3-imidazol-1-ylpropylurea
CID 22179621
2-ethyl-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 83079726
potassium N-(3-imidazol-1-ylpropyl)carbamodithioate
CID 57326228
1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62097000
3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123353
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide (CID 3598503) is 2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide is CC1(C(=O)NC(=S)NCCCn2ccnc2)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide?
The InChIKey is MYPMYIUTEQXIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N4OS/c1-11(7-12(11,13)14)9(19)17-10(20)16-3-2-5-18-6-4-15-8-18/h4,6,8H,2-3,5,7H2,1H3,(H2,16,17,19,20).
What are the key properties of 2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide?
2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide has a molecular weight of 335.26 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 3598503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).