1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea

C17H17ClN2S — CID 19703490

IUPAC1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea
SMILESCC1(c2ccccc2)CC1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2S/c1-17(12-5-3-2-4-6-12)11-15(17)20-16(21)19-14-9-7-13(18)8-10-14/h2-10,15H,11H2,1H3,(H2,19,20,21)
InChIKeyMXVXADVGXBJGDH-UHFFFAOYSA-N
MW316.86 g/mol
LogP4.36
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea

1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea (PubChem CID 19703490) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea
PubChem CID19703490
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea
SMILESCC1(c2ccccc2)CC1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2S/c1-17(12-5-3-2-4-6-12)11-15(17)20-16(21)19-14-9-7-13(18)8-10-14/h2-10,15H,11H2,1H3,(H2,19,20,21)
InChIKeyMXVXADVGXBJGDH-UHFFFAOYSA-N
XLogP4.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765608
1-(4-chlorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669333
1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100642276
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea
CID 100642371
1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea
CID 51562701
1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea
CID 9096501
1-(4-chlorophenyl)-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)thiourea
CID 43813844
1-(4-chlorophenyl)-3-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea
CID 40648030
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
CID 971925

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea (CID 19703490) is 1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea is CC1(c2ccccc2)CC1NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea?
The InChIKey is MXVXADVGXBJGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-17(12-5-3-2-4-6-12)11-15(17)20-16(21)19-14-9-7-13(18)8-10-14/h2-10,15H,11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea?
1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea has a molecular weight of 316.86 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-methyl-2-phenylcyclopropyl)thiourea is sourced from PubChem (CID 19703490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).