1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea

C18H23ClN3S2+ — CID 2328180

IUPAC1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1ccccc1Cl)[C@H](c1cccs1)[NH+]1CCCC1
InChIInChI=1S/C18H22ClN3S2/c1-13(20-18(23)21-15-8-3-2-7-14(15)19)17(16-9-6-12-24-16)22-10-4-5-11-22/h2-3,6-9,12-13,17H,4-5,10-11H2,1H3,(H2,20,21,23)/p+1/t13-,17+/m0/s1
InChIKeyNTBJIIGZSCRTDA-SUMWQHHRSA-O
MW380.99 g/mol
LogP3.50
Rot. Bonds5

About 1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea

1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 2328180) has the molecular formula C18H23ClN3S2+ and a molecular weight of 380.99 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID2328180
Molecular FormulaC18H23ClN3S2+
Molecular Weight380.99 g/mol
Exact Mass380.10
IUPAC Name1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1ccccc1Cl)[C@H](c1cccs1)[NH+]1CCCC1
InChIInChI=1S/C18H22ClN3S2/c1-13(20-18(23)21-15-8-3-2-7-14(15)19)17(16-9-6-12-24-16)22-10-4-5-11-22/h2-3,6-9,12-13,17H,4-5,10-11H2,1H3,(H2,20,21,23)/p+1/t13-,17+/m0/s1
InChIKeyNTBJIIGZSCRTDA-SUMWQHHRSA-O
XLogP3.50
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.99
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330876
1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086771
1-(2-chlorophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3639893
1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328183
1-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-phenylthiourea
CID 7086763
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086728
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086811
1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330877
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696315
1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 2330900
1-cyclohexyl-3-[(1R,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 2330906
4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2361739

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea (CID 2328180) is 1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea is C[C@H](NC(=S)Nc1ccccc1Cl)[C@H](c1cccs1)[NH+]1CCCC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is NTBJIIGZSCRTDA-SUMWQHHRSA-O. The full InChI is InChI=1S/C18H22ClN3S2/c1-13(20-18(23)21-15-8-3-2-7-14(15)19)17(16-9-6-12-24-16)22-10-4-5-11-22/h2-3,6-9,12-13,17H,4-5,10-11H2,1H3,(H2,20,21,23)/p+1/t13-,17+/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 380.99 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 2328180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).