1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea

C17H22ClN3S — CID 98109889

IUPAC1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea
SMILESS=C(Nc1ccccc1Cl)NC1C[C@@H]2CC[C@@H](C1)N2C1CC1
InChIInChI=1S/C17H22ClN3S/c18-15-3-1-2-4-16(15)20-17(22)19-11-9-13-7-8-14(10-11)21(13)12-5-6-12/h1-4,11-14H,5-10H2,(H2,19,20,22)/t13-,14-/m0/s1
InChIKeyQHMVKEDTZRBVLY-KBPBESRZSA-N
MW335.90 g/mol
LogP3.78
Rot. Bonds3

About 1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea

1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea (PubChem CID 98109889) has the molecular formula C17H22ClN3S and a molecular weight of 335.90 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea
PubChem CID98109889
Molecular FormulaC17H22ClN3S
Molecular Weight335.90 g/mol
Exact Mass335.12
IUPAC Name1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea
SMILESS=C(Nc1ccccc1Cl)NC1C[C@@H]2CC[C@@H](C1)N2C1CC1
InChIInChI=1S/C17H22ClN3S/c18-15-3-1-2-4-16(15)20-17(22)19-11-9-13-7-8-14(10-11)21(13)12-5-6-12/h1-4,11-14H,5-10H2,(H2,19,20,22)/t13-,14-/m0/s1
InChIKeyQHMVKEDTZRBVLY-KBPBESRZSA-N
XLogP3.78
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461288
1-(4-chlorophenyl)-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)thiourea
CID 43813844
1-(2-chlorophenyl)-3-(3-methylcyclopentyl)thiourea
CID 114550499
1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 50938087
1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 1461594
1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 17282493
1-(4-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218010
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)urea
CID 43813857
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 51684782
1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 43813849
1-(3-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461586
1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218031

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea (CID 98109889) is 1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea is S=C(Nc1ccccc1Cl)NC1C[C@@H]2CC[C@@H](C1)N2C1CC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea?
The InChIKey is QHMVKEDTZRBVLY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22ClN3S/c18-15-3-1-2-4-16(15)20-17(22)19-11-9-13-7-8-14(10-11)21(13)12-5-6-12/h1-4,11-14H,5-10H2,(H2,19,20,22)/t13-,14-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea?
1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea has a molecular weight of 335.90 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea is sourced from PubChem (CID 98109889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).