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

C18H23N3S2 — CID 8657230

IUPAC1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
SMILESCc1ccccc1NC(=S)NC[C@H](c1cccs1)N1CCCC1
InChIInChI=1S/C18H23N3S2/c1-14-7-2-3-8-15(14)20-18(22)19-13-16(17-9-6-12-23-17)21-10-4-5-11-21/h2-3,6-9,12,16H,4-5,10-11,13H2,1H3,(H2,19,20,22)/t16-/m1/s1
InChIKeyUGIJPHDVJLERPK-MRXNPFEDSA-N
MW345.54 g/mol
LogP4.18
Rot. Bonds5

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

1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea (PubChem CID 8657230) has the molecular formula C18H23N3S2 and a molecular weight of 345.54 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
PubChem CID8657230
Molecular FormulaC18H23N3S2
Molecular Weight345.54 g/mol
Exact Mass345.13
IUPAC Name1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
SMILESCc1ccccc1NC(=S)NC[C@H](c1cccs1)N1CCCC1
InChIInChI=1S/C18H23N3S2/c1-14-7-2-3-8-15(14)20-18(22)19-13-16(17-9-6-12-23-17)21-10-4-5-11-21/h2-3,6-9,12,16H,4-5,10-11,13H2,1H3,(H2,19,20,22)/t16-/m1/s1
InChIKeyUGIJPHDVJLERPK-MRXNPFEDSA-N
XLogP4.18
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 54.18
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-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8658658
1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8696918
1-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8683285
1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657309
1-(4-ethylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657315
1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 30726004
1-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(2-phenylethyl)thiourea
CID 30726015
3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 46522611
2-phenyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 15145540
2-methyl-N-[3-oxo-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propyl]benzamide
CID 51265442
1-(2-ethoxyphenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 55696370
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea (CID 8657230) is 1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea is Cc1ccccc1NC(=S)NC[C@H](c1cccs1)N1CCCC1.
What is the InChIKey of 1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea?
The InChIKey is UGIJPHDVJLERPK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3S2/c1-14-7-2-3-8-15(14)20-18(22)19-13-16(17-9-6-12-23-17)21-10-4-5-11-21/h2-3,6-9,12,16H,4-5,10-11,13H2,1H3,(H2,19,20,22)/t16-/m1/s1.
What are the key properties of 1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea?
1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea has a molecular weight of 345.54 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea is sourced from PubChem (CID 8657230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).