(1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide

C9H9Cl2N3OS2 — CID 2396662

IUPAC(1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NC(=S)Nc2nccs2)CC1(Cl)Cl
InChIInChI=1S/C9H9Cl2N3OS2/c1-8(4-9(8,10)11)5(15)13-6(16)14-7-12-2-3-17-7/h2-3H,4H2,1H3,(H2,12,13,14,15,16)/t8-/m0/s1
InChIKeyGGHMEHBEXGXIDF-QMMMGPOBSA-N
MW310.23 g/mol
LogP2.54
Rot. Bonds2

About (1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide

(1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide (PubChem CID 2396662) has the molecular formula C9H9Cl2N3OS2 and a molecular weight of 310.23 g/mol. Its IUPAC name is (1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide
PubChem CID2396662
Molecular FormulaC9H9Cl2N3OS2
Molecular Weight310.23 g/mol
Exact Mass308.96
IUPAC Name(1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NC(=S)Nc2nccs2)CC1(Cl)Cl
InChIInChI=1S/C9H9Cl2N3OS2/c1-8(4-9(8,10)11)5(15)13-6(16)14-7-12-2-3-17-7/h2-3H,4H2,1H3,(H2,12,13,14,15,16)/t8-/m0/s1
InChIKeyGGHMEHBEXGXIDF-QMMMGPOBSA-N
XLogP2.54
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 52.54
H-Bond Donors ≤ 52
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

N-(1,3-thiazol-2-ylcarbamothioyl)propanamide
CID 916869
(1R)-2,2-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-methylcyclopropane-1-carboxamide
CID 7797433
4-(methoxymethyl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 114041967
1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 117060575
(3R,5S)-3,5-dimethyl-N-(1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 878630
molecular hydrogen;N-(1,3-thiazol-2-yl)acetamide
CID 143921220
2-bromo-2-methyl-N-(1,3-thiazol-2-yl)propanamide
CID 818142
(Z)-3-phenyl-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
CID 92527231
1-hydroxy-N-(1,3-thiazol-2-yl)cyclopentane-1-carboxamide
CID 110906941
2-oxo-N-(1,3-thiazol-2-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108520035
4-methyl-N-(1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 5377032
1-methyl-1-prop-2-enyl-3-(1,3-thiazol-2-yl)urea
CID 131176329

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide (CID 2396662) is (1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide is C[C@@]1(C(=O)NC(=S)Nc2nccs2)CC1(Cl)Cl.
What is the InChIKey of (1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide?
The InChIKey is GGHMEHBEXGXIDF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9Cl2N3OS2/c1-8(4-9(8,10)11)5(15)13-6(16)14-7-12-2-3-17-7/h2-3H,4H2,1H3,(H2,12,13,14,15,16)/t8-/m0/s1.
What are the key properties of (1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide?
(1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide has a molecular weight of 310.23 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 2396662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).