(1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide

C12H11BrCl2N2OS — CID 2375668

IUPAC(1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NC(=S)Nc2ccccc2Br)CC1(Cl)Cl
InChIInChI=1S/C12H11BrCl2N2OS/c1-11(6-12(11,14)15)9(18)17-10(19)16-8-5-3-2-4-7(8)13/h2-5H,6H2,1H3,(H2,16,17,18,19)/t11-/m0/s1
InChIKeySOUJAUUWJCFYPJ-NSHDSACASA-N
MW382.11 g/mol
LogP3.85
Rot. Bonds2

About (1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide

(1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide (PubChem CID 2375668) has the molecular formula C12H11BrCl2N2OS and a molecular weight of 382.11 g/mol. Its IUPAC name is (1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide
PubChem CID2375668
Molecular FormulaC12H11BrCl2N2OS
Molecular Weight382.11 g/mol
Exact Mass379.92
IUPAC Name(1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NC(=S)Nc2ccccc2Br)CC1(Cl)Cl
InChIInChI=1S/C12H11BrCl2N2OS/c1-11(6-12(11,14)15)9(18)17-10(19)16-8-5-3-2-4-7(8)13/h2-5H,6H2,1H3,(H2,16,17,18,19)/t11-/m0/s1
InChIKeySOUJAUUWJCFYPJ-NSHDSACASA-N
XLogP3.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.11
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2,2-dichloro-1-methyl-N-[(3-methylphenyl)carbamothioyl]cyclopropane-1-carboxamide
CID 110190354
N-[2-(2-bromoanilino)-2-oxoethyl]-2,2-dichloro-N,1-dimethylcyclopropane-1-carboxamide
CID 46563598
2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
CID 110190236
2,2-dichloro-N-[(2-chloro-6-methylphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
CID 110190348
(1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide
CID 2396662
2,2-dichloro-1-methyl-N-phenylcyclopropane-1-carboxamide
CID 16624359
(1R)-2,2-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-methylcyclopropane-1-carboxamide
CID 7797433
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627
N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3263463
(1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98144407
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
2,2-dichloro-N-[2-(difluoromethoxy)phenyl]-1-methylcyclopropane-1-carboxamide
CID 47135412

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide (CID 2375668) is (1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide is C[C@@]1(C(=O)NC(=S)Nc2ccccc2Br)CC1(Cl)Cl.
What is the InChIKey of (1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
The InChIKey is SOUJAUUWJCFYPJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H11BrCl2N2OS/c1-11(6-12(11,14)15)9(18)17-10(19)16-8-5-3-2-4-7(8)13/h2-5H,6H2,1H3,(H2,16,17,18,19)/t11-/m0/s1.
What are the key properties of (1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
(1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide has a molecular weight of 382.11 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 2375668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).