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

C18H22Cl2N3S2+ — CID 2330876

IUPAC1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@@H](c1cccs1)[NH+]1CCCC1
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)/p+1/t12-,17-/m0/s1
InChIKeyXMHYKWUTXHOZPS-SJCJKPOMSA-O
MW415.44 g/mol
LogP4.15
Rot. Bonds5

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

1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 2330876) has the molecular formula C18H22Cl2N3S2+ and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID2330876
Molecular FormulaC18H22Cl2N3S2+
Molecular Weight415.44 g/mol
Exact Mass414.06
IUPAC Name1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@@H](c1cccs1)[NH+]1CCCC1
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)/p+1/t12-,17-/m0/s1
InChIKeyXMHYKWUTXHOZPS-SJCJKPOMSA-O
XLogP4.15
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.15
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

1-(2-chlorophenyl)-3-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328180
1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330877
1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086771
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-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328183
1-(2-chlorophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3639893
1-(2,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687856
1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 19676369
1-(4-chlorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 7111012
1-cyclohexyl-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 2330900

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea (CID 2330876) is 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-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-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea is C[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@@H](c1cccs1)[NH+]1CCCC1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is XMHYKWUTXHOZPS-SJCJKPOMSA-O. 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)/p+1/t12-,17-/m0/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 415.44 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 2330876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).