3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea

C21H35N3OS — CID 24761473

IUPAC3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
SMILESCOc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C21H35N3OS/c1-16(2)10-15-24(19-11-13-23(14-12-19)17(3)4)21(26)22-18-6-8-20(25-5)9-7-18/h6-9,16-17,19H,10-15H2,1-5H3,(H,22,26)
InChIKeyGKFVTSAJGRWETO-UHFFFAOYSA-N
MW377.60 g/mol
LogP4.61
Rot. Bonds7

About 3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea

3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea (PubChem CID 24761473) has the molecular formula C21H35N3OS and a molecular weight of 377.60 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
PubChem CID24761473
Molecular FormulaC21H35N3OS
Molecular Weight377.60 g/mol
Exact Mass377.25
IUPAC Name3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
SMILESCOc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C21H35N3OS/c1-16(2)10-15-24(19-11-13-23(14-12-19)17(3)4)21(26)22-18-6-8-20(25-5)9-7-18/h6-9,16-17,19H,10-15H2,1-5H3,(H,22,26)
InChIKeyGKFVTSAJGRWETO-UHFFFAOYSA-N
XLogP4.61
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 3711054
1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea
CID 2807290
3-[bis(2-methylpropyl)amino]-N-(4-methoxyphenyl)azetidine-1-carboxamide
CID 23140249
1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 4175459
3-(2-ethylphenyl)-1-(2-methoxyethyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 3624193
1-cyclohexyl-3-(4-methoxyphenyl)-1-methylthiourea
CID 7939510
3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4105353
3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 2362157
4-methoxy-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide
CID 16895405
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 8683130
N-cyclopropyl-2-hydroxy-5-methoxy-N-(3-methylbutyl)benzamide
CID 115281180
4-[(4-ethylphenyl)carbamoyl-(3-methylbutyl)amino]piperidine-1-carboxylic acid
CID 4095855

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea (CID 24761473) is 3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea is COc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The InChIKey is GKFVTSAJGRWETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3OS/c1-16(2)10-15-24(19-11-13-23(14-12-19)17(3)4)21(26)22-18-6-8-20(25-5)9-7-18/h6-9,16-17,19H,10-15H2,1-5H3,(H,22,26).
What are the key properties of 3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea has a molecular weight of 377.60 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea is sourced from PubChem (CID 24761473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).