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

C18H24N3S2+ — CID 8657261

IUPAC1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
SMILESCc1cccc(NC(=S)NC[C@@H](c2cccs2)[NH+]2CCCC2)c1
InChIInChI=1S/C18H23N3S2/c1-14-6-4-7-15(12-14)20-18(22)19-13-16(17-8-5-11-23-17)21-9-2-3-10-21/h4-8,11-12,16H,2-3,9-10,13H2,1H3,(H2,19,20,22)/p+1/t16-/m0/s1
InChIKeyMNNQYMKLBREWKQ-INIZCTEOSA-O
MW346.55 g/mol
LogP2.76
Rot. Bonds5

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

1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea (PubChem CID 8657261) has the molecular formula C18H24N3S2+ and a molecular weight of 346.55 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
PubChem CID8657261
Molecular FormulaC18H24N3S2+
Molecular Weight346.55 g/mol
Exact Mass346.14
IUPAC Name1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
SMILESCc1cccc(NC(=S)NC[C@@H](c2cccs2)[NH+]2CCCC2)c1
InChIInChI=1S/C18H23N3S2/c1-14-6-4-7-15(12-14)20-18(22)19-13-16(17-8-5-11-23-17)21-9-2-3-10-21/h4-8,11-12,16H,2-3,9-10,13H2,1H3,(H2,19,20,22)/p+1/t16-/m0/s1
InChIKeyMNNQYMKLBREWKQ-INIZCTEOSA-O
XLogP2.76
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.55
LogP ≤ 52.76
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-(3-methylphenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657265
1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 8658670
1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 7943800
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8696707
1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8696897
1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656960
1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656924
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-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea
CID 2310167
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea (CID 8657261) is 1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea is Cc1cccc(NC(=S)NC[C@@H](c2cccs2)[NH+]2CCCC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea?
The InChIKey is MNNQYMKLBREWKQ-INIZCTEOSA-O. The full InChI is InChI=1S/C18H23N3S2/c1-14-6-4-7-15(12-14)20-18(22)19-13-16(17-8-5-11-23-17)21-9-2-3-10-21/h4-8,11-12,16H,2-3,9-10,13H2,1H3,(H2,19,20,22)/p+1/t16-/m0/s1.
What are the key properties of 1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea?
1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea has a molecular weight of 346.55 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea is sourced from PubChem (CID 8657261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).