1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea

C18H21Cl2N3S2 — CID 2330877

IUPAC1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@@H](c1cccs1)N1CCCC1
InChIInChI=1S/C18H21Cl2N3S2/c1-12(17(16-5-4-10-25-16)23-8-2-3-9-23)21-18(24)22-15-7-6-13(19)11-14(15)20/h4-7,10-12,17H,2-3,8-9H2,1H3,(H2,21,22,24)/t12-,17-/m0/s1
InChIKeyXMHYKWUTXHOZPS-SJCJKPOMSA-N
MW414.43 g/mol
LogP5.57
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea

1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 2330877) has the molecular formula C18H21Cl2N3S2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID2330877
Molecular FormulaC18H21Cl2N3S2
Molecular Weight414.43 g/mol
Exact Mass413.06
IUPAC Name1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@@H](c1cccs1)N1CCCC1
InChIInChI=1S/C18H21Cl2N3S2/c1-12(17(16-5-4-10-25-16)23-8-2-3-9-23)21-18(24)22-15-7-6-13(19)11-14(15)20/h4-7,10-12,17H,2-3,8-9H2,1H3,(H2,21,22,24)/t12-,17-/m0/s1
InChIKeyXMHYKWUTXHOZPS-SJCJKPOMSA-N
XLogP5.57
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-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-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-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330876
1-(3-chloro-2-methylphenyl)-3-(1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 16806613
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-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 16806617
1-(3-chlorophenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889280
1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330849
1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328180
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889249
1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086808

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea (CID 2330877) is 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea is C[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@@H](c1cccs1)N1CCCC1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is XMHYKWUTXHOZPS-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H21Cl2N3S2/c1-12(17(16-5-4-10-25-16)23-8-2-3-9-23)21-18(24)22-15-7-6-13(19)11-14(15)20/h4-7,10-12,17H,2-3,8-9H2,1H3,(H2,21,22,24)/t12-,17-/m0/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 414.43 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 2330877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).