1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea

C17H23ClN2OS — CID 132608373

IUPAC1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea
SMILESCC1(C)[C@H]2C[C@@H](CO)[C@H](NC(=S)Nc3cccc(Cl)c3)[C@@H]1C2
InChIInChI=1S/C17H23ClN2OS/c1-17(2)11-6-10(9-21)15(14(17)7-11)20-16(22)19-13-5-3-4-12(18)8-13/h3-5,8,10-11,14-15,21H,6-7,9H2,1-2H3,(H2,19,20,22)/t10-,11-,14-,15-/m0/s1
InChIKeyULAUJHUIJSIVMU-GVARAGBVSA-N
MW338.90 g/mol
LogP3.67
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea

1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea (PubChem CID 132608373) has the molecular formula C17H23ClN2OS and a molecular weight of 338.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea
PubChem CID132608373
Molecular FormulaC17H23ClN2OS
Molecular Weight338.90 g/mol
Exact Mass338.12
IUPAC Name1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea
SMILESCC1(C)[C@H]2C[C@@H](CO)[C@H](NC(=S)Nc3cccc(Cl)c3)[C@@H]1C2
InChIInChI=1S/C17H23ClN2OS/c1-17(2)11-6-10(9-21)15(14(17)7-11)20-16(22)19-13-5-3-4-12(18)8-13/h3-5,8,10-11,14-15,21H,6-7,9H2,1-2H3,(H2,19,20,22)/t10-,11-,14-,15-/m0/s1
InChIKeyULAUJHUIJSIVMU-GVARAGBVSA-N
XLogP3.67
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.90
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
CID 87318100
ethyl (1R,2S,3R,5S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
CID 24955209
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea
CID 8742162
1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-chlorophenyl)thiourea
CID 87761209
1-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-chlorophenyl)thiourea
CID 24878423
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
1-(3-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461586
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218031
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea (CID 132608373) is 1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea is CC1(C)[C@H]2C[C@@H](CO)[C@H](NC(=S)Nc3cccc(Cl)c3)[C@@H]1C2.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea?
The InChIKey is ULAUJHUIJSIVMU-GVARAGBVSA-N. The full InChI is InChI=1S/C17H23ClN2OS/c1-17(2)11-6-10(9-21)15(14(17)7-11)20-16(22)19-13-5-3-4-12(18)8-13/h3-5,8,10-11,14-15,21H,6-7,9H2,1-2H3,(H2,19,20,22)/t10-,11-,14-,15-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea?
1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea has a molecular weight of 338.90 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea is sourced from PubChem (CID 132608373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).