1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea

C20H25ClN3S+ — CID 8658670

IUPAC1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC[C@H](c2ccccc2Cl)[NH+]2CCCC2)c1
InChIInChI=1S/C20H24ClN3S/c1-15-7-6-8-16(13-15)23-20(25)22-14-19(24-11-4-5-12-24)17-9-2-3-10-18(17)21/h2-3,6-10,13,19H,4-5,11-12,14H2,1H3,(H2,22,23,25)/p+1/t19-/m1/s1
InChIKeyLVSAXRGVABLJIG-LJQANCHMSA-O
MW374.96 g/mol
LogP3.35
Rot. Bonds5

About 1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea

1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea (PubChem CID 8658670) has the molecular formula C20H25ClN3S+ and a molecular weight of 374.96 g/mol. Its IUPAC name is 1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
PubChem CID8658670
Molecular FormulaC20H25ClN3S+
Molecular Weight374.96 g/mol
Exact Mass374.15
IUPAC Name1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC[C@H](c2ccccc2Cl)[NH+]2CCCC2)c1
InChIInChI=1S/C20H24ClN3S/c1-15-7-6-8-16(13-15)23-20(25)22-14-19(24-11-4-5-12-24)17-9-2-3-10-18(17)21/h2-3,6-10,13,19H,4-5,11-12,14H2,1H3,(H2,22,23,25)/p+1/t19-/m1/s1
InChIKeyLVSAXRGVABLJIG-LJQANCHMSA-O
XLogP3.35
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.96
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 7943800
1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657261
1-(3-methylphenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657265
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8683308
1-(3-methoxyphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 2455793
1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8681802
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8675829
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8696707
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 7831866
1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
CID 7384652
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea (CID 8658670) is 1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NC[C@H](c2ccccc2Cl)[NH+]2CCCC2)c1.
What is the InChIKey of 1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea?
The InChIKey is LVSAXRGVABLJIG-LJQANCHMSA-O. The full InChI is InChI=1S/C20H24ClN3S/c1-15-7-6-8-16(13-15)23-20(25)22-14-19(24-11-4-5-12-24)17-9-2-3-10-18(17)21/h2-3,6-10,13,19H,4-5,11-12,14H2,1H3,(H2,22,23,25)/p+1/t19-/m1/s1.
What are the key properties of 1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea?
1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea has a molecular weight of 374.96 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 8658670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).