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

C18H22ClN3S2 — CID 2328183

IUPAC1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccccc1Cl)[C@H](c1cccs1)N1CCCC1
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)/t13-,17-/m1/s1
InChIKeyNTBJIIGZSCRTDA-CXAGYDPISA-N
MW379.98 g/mol
LogP4.91
Rot. Bonds5

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

1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 2328183) has the molecular formula C18H22ClN3S2 and a molecular weight of 379.98 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID2328183
Molecular FormulaC18H22ClN3S2
Molecular Weight379.98 g/mol
Exact Mass379.09
IUPAC Name1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccccc1Cl)[C@H](c1cccs1)N1CCCC1
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)/t13-,17-/m1/s1
InChIKeyNTBJIIGZSCRTDA-CXAGYDPISA-N
XLogP4.91
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.98
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3639893
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-(1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 16806613
1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 16806617
1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328180
1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330887
1-(4-methoxyphenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3889508
1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330849
1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086808
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149814
1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889189
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889249

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea (CID 2328183) is 1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea is C[C@@H](NC(=S)Nc1ccccc1Cl)[C@H](c1cccs1)N1CCCC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is NTBJIIGZSCRTDA-CXAGYDPISA-N. 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)/t13-,17-/m1/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 379.98 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 2328183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).