1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea

C19H25N3S2 — CID 8657309

IUPAC1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
SMILESCCc1ccc(NC(=S)NC[C@@H](c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C19H25N3S2/c1-2-15-7-9-16(10-8-15)21-19(23)20-14-17(18-6-5-13-24-18)22-11-3-4-12-22/h5-10,13,17H,2-4,11-12,14H2,1H3,(H2,20,21,23)/t17-/m0/s1
InChIKeyRZWFRAPDSQZTFB-KRWDZBQOSA-N
MW359.56 g/mol
LogP4.43
Rot. Bonds6

About 1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea

1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea (PubChem CID 8657309) has the molecular formula C19H25N3S2 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
PubChem CID8657309
Molecular FormulaC19H25N3S2
Molecular Weight359.56 g/mol
Exact Mass359.15
IUPAC Name1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
SMILESCCc1ccc(NC(=S)NC[C@@H](c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C19H25N3S2/c1-2-15-7-9-16(10-8-15)21-19(23)20-14-17(18-6-5-13-24-18)22-11-3-4-12-22/h5-10,13,17H,2-4,11-12,14H2,1H3,(H2,20,21,23)/t17-/m0/s1
InChIKeyRZWFRAPDSQZTFB-KRWDZBQOSA-N
XLogP4.43
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.43
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-(4-ethylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657315
1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8696918
1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657230
N-[4-[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methyl]phenyl]acetamide
CID 47009041
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]propanamide;hydrochloride
CID 52984652
1-benzyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 30726004
2-(4-hydroxyphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 78822033
1-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(2-phenylethyl)thiourea
CID 30726015
1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 42912300
2-methylsulfanyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 134057480
2-(4-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 51186575
3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide
CID 134057487

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea (CID 8657309) is 1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea is CCc1ccc(NC(=S)NC[C@@H](c2cccs2)N2CCCC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea?
The InChIKey is RZWFRAPDSQZTFB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3S2/c1-2-15-7-9-16(10-8-15)21-19(23)20-14-17(18-6-5-13-24-18)22-11-3-4-12-22/h5-10,13,17H,2-4,11-12,14H2,1H3,(H2,20,21,23)/t17-/m0/s1.
What are the key properties of 1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea?
1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea has a molecular weight of 359.56 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea is sourced from PubChem (CID 8657309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).