2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide

C12H12Cl2N2O2S — CID 110190236

IUPAC2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NC(=S)Nc2ccc(O)cc2)CC1(Cl)Cl
InChIInChI=1S/C12H12Cl2N2O2S/c1-11(6-12(11,13)14)9(18)16-10(19)15-7-2-4-8(17)5-3-7/h2-5,17H,6H2,1H3,(H2,15,16,18,19)
InChIKeyNTRXJZOJPFRMLI-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.79
Rot. Bonds2

About 2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 110190236) has the molecular formula C12H12Cl2N2O2S and a molecular weight of 319.21 g/mol. Its IUPAC name is 2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
PubChem CID110190236
Molecular FormulaC12H12Cl2N2O2S
Molecular Weight319.21 g/mol
Exact Mass318.00
IUPAC Name2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NC(=S)Nc2ccc(O)cc2)CC1(Cl)Cl
InChIInChI=1S/C12H12Cl2N2O2S/c1-11(6-12(11,13)14)9(18)16-10(19)15-7-2-4-8(17)5-3-7/h2-5,17H,6H2,1H3,(H2,15,16,18,19)
InChIKeyNTRXJZOJPFRMLI-UHFFFAOYSA-N
XLogP2.79
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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
(1S)-N-[(2-bromophenyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 2375668
ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate
CID 2205360
2,2-dichloro-1-methyl-N-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 17071382
2,2-dichloro-1-methyl-N-phenylcyclopropane-1-carboxamide
CID 16624359
1-(1,3-benzodioxol-5-yl)-3-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiourea
CID 2206426
1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea
CID 4615513
4-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]benzamide
CID 26636437
N-[(4-hydroxyphenyl)carbamothioyl]-4-methylbenzamide
CID 909226
1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7106340
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156
2,2-dichloro-N-(3-fluoro-4-methylphenyl)-1-methylcyclopropane-1-carboxamide
CID 42910477

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide (CID 110190236) is 2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)NC(=S)Nc2ccc(O)cc2)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is NTRXJZOJPFRMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2S/c1-11(6-12(11,13)14)9(18)16-10(19)15-7-2-4-8(17)5-3-7/h2-5,17H,6H2,1H3,(H2,15,16,18,19).
What are the key properties of 2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 319.21 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 110190236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).