1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea

C19H25N3OS2 — CID 2330887

IUPAC1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCOc1ccc(NC(=S)N[C@H](C)[C@@H](c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C19H25N3OS2/c1-14(18(17-6-5-13-25-17)22-11-3-4-12-22)20-19(24)21-15-7-9-16(23-2)10-8-15/h5-10,13-14,18H,3-4,11-12H2,1-2H3,(H2,20,21,24)/t14-,18+/m1/s1
InChIKeyPRNFUCRCPWUKRP-KDOFPFPSSA-N
MW375.56 g/mol
LogP4.27
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea

1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 2330887) has the molecular formula C19H25N3OS2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID2330887
Molecular FormulaC19H25N3OS2
Molecular Weight375.56 g/mol
Exact Mass375.14
IUPAC Name1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCOc1ccc(NC(=S)N[C@H](C)[C@@H](c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C19H25N3OS2/c1-14(18(17-6-5-13-25-17)22-11-3-4-12-22)20-19(24)21-15-7-9-16(23-2)10-8-15/h5-10,13-14,18H,3-4,11-12H2,1-2H3,(H2,20,21,24)/t14-,18+/m1/s1
InChIKeyPRNFUCRCPWUKRP-KDOFPFPSSA-N
XLogP4.27
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3889508
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-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889189
1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30621595
1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330877
1-(2-phenylethyl)-3-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330849
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 16806617
4-methoxy-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 41144088
1-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(3-fluorophenyl)thiourea
CID 7110977
N',N'-diethyl-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821326

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea (CID 2330887) is 1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea is COc1ccc(NC(=S)N[C@H](C)[C@@H](c2cccs2)N2CCCC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is PRNFUCRCPWUKRP-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H25N3OS2/c1-14(18(17-6-5-13-25-17)22-11-3-4-12-22)20-19(24)21-15-7-9-16(23-2)10-8-15/h5-10,13-14,18H,3-4,11-12H2,1-2H3,(H2,20,21,24)/t14-,18+/m1/s1.
What are the key properties of 1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 375.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(1S,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 2330887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).