1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea

C20H27N3S2 — CID 2330849

IUPAC1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@H](NC(=S)NCCc1ccccc1)[C@H](c1cccs1)N1CCCC1
InChIInChI=1S/C20H27N3S2/c1-16(19(18-10-7-15-25-18)23-13-5-6-14-23)22-20(24)21-12-11-17-8-3-2-4-9-17/h2-4,7-10,15-16,19H,5-6,11-14H2,1H3,(H2,21,22,24)/t16-,19+/m0/s1
InChIKeyNRQMKRQAOPNFFE-QFBILLFUSA-N
MW373.59 g/mol
LogP3.98
Rot. Bonds7

About 1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea

1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 2330849) has the molecular formula C20H27N3S2 and a molecular weight of 373.59 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID2330849
Molecular FormulaC20H27N3S2
Molecular Weight373.59 g/mol
Exact Mass373.16
IUPAC Name1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@H](NC(=S)NCCc1ccccc1)[C@H](c1cccs1)N1CCCC1
InChIInChI=1S/C20H27N3S2/c1-16(19(18-10-7-15-25-18)23-13-5-6-14-23)22-20(24)21-12-11-17-8-3-2-4-9-17/h2-4,7-10,15-16,19H,5-6,11-14H2,1H3,(H2,21,22,24)/t16-,19+/m0/s1
InChIKeyNRQMKRQAOPNFFE-QFBILLFUSA-N
XLogP3.98
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 53.98
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-(2-chlorophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3639893
1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328183
1-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(2-phenylethyl)thiourea
CID 30726015
1-(4-methoxyphenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3889508
1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330887
1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330877
N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 3245545
N-[(1S,2R)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 29181343
N-[(1R,2R)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 29181337
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 98142628
1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 16806617
N-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7110794

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea (CID 2330849) is 1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea is C[C@H](NC(=S)NCCc1ccccc1)[C@H](c1cccs1)N1CCCC1.
What is the InChIKey of 1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is NRQMKRQAOPNFFE-QFBILLFUSA-N. The full InChI is InChI=1S/C20H27N3S2/c1-16(19(18-10-7-15-25-18)23-13-5-6-14-23)22-20(24)21-12-11-17-8-3-2-4-9-17/h2-4,7-10,15-16,19H,5-6,11-14H2,1H3,(H2,21,22,24)/t16-,19+/m0/s1.
What are the key properties of 1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 373.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 2330849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).