1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea

C16H25N3OS — CID 7987088

IUPAC1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCCN1CCC[C@H]1CNC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C16H25N3OS/c1-3-19-10-4-5-14(19)12-18-16(21)17-11-13-6-8-15(20-2)9-7-13/h6-9,14H,3-5,10-12H2,1-2H3,(H2,17,18,21)/t14-/m0/s1
InChIKeyDQRGBXSBLIJLKR-AWEZNQCLSA-N
MW307.46 g/mol
LogP2.14
Rot. Bonds6

About 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea

1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 7987088) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID7987088
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCCN1CCC[C@H]1CNC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C16H25N3OS/c1-3-19-10-4-5-14(19)12-18-16(21)17-11-13-6-8-15(20-2)9-7-13/h6-9,14H,3-5,10-12H2,1-2H3,(H2,17,18,21)/t14-/m0/s1
InChIKeyDQRGBXSBLIJLKR-AWEZNQCLSA-N
XLogP2.14
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.14
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)-1-ethylpyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 834575
2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111083941
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 2534609
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111169085
(2E)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(4-methoxyphenyl)methoxyimino]acetamide
CID 10781908
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 71903120
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111260747
1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 18283423
1-benzyl-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 103604163
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541592
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244457

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 7987088) is 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea is CCN1CCC[C@H]1CNC(=S)NCc1ccc(OC)cc1.
What is the InChIKey of 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is DQRGBXSBLIJLKR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-3-19-10-4-5-14(19)12-18-16(21)17-11-13-6-8-15(20-2)9-7-13/h6-9,14H,3-5,10-12H2,1-2H3,(H2,17,18,21)/t14-/m0/s1.
What are the key properties of 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 307.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 7987088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).