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

C21H34ClN3OS — CID 24761488

IUPAC3-(3-chloro-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)cc1Cl
InChIInChI=1S/C21H34ClN3OS/c1-15(2)8-13-25(18-9-11-24(12-10-18)16(3)4)21(27)23-17-6-7-20(26-5)19(22)14-17/h6-7,14-16,18H,8-13H2,1-5H3,(H,23,27)
InChIKeyHNDWHMKTONQBSA-UHFFFAOYSA-N
MW412.04 g/mol
LogP5.27
Rot. Bonds7

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

3-(3-chloro-4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea (PubChem CID 24761488) has the molecular formula C21H34ClN3OS and a molecular weight of 412.04 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
PubChem CID24761488
Molecular FormulaC21H34ClN3OS
Molecular Weight412.04 g/mol
Exact Mass411.21
IUPAC Name3-(3-chloro-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)cc1Cl
InChIInChI=1S/C21H34ClN3OS/c1-15(2)8-13-25(18-9-11-24(12-10-18)16(3)4)21(27)23-17-6-7-20(26-5)19(22)14-17/h6-7,14-16,18H,8-13H2,1-5H3,(H,23,27)
InChIKeyHNDWHMKTONQBSA-UHFFFAOYSA-N
XLogP5.27
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.04
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea (CID 24761488) is 3-(3-chloro-4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(3-chloro-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)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The InChIKey is HNDWHMKTONQBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN3OS/c1-15(2)8-13-25(18-9-11-24(12-10-18)16(3)4)21(27)23-17-6-7-20(26-5)19(22)14-17/h6-7,14-16,18H,8-13H2,1-5H3,(H,23,27).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
3-(3-chloro-4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea has a molecular weight of 412.04 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea is sourced from PubChem (CID 24761488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).