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

C19H30ClN3OS — CID 4053099

IUPAC3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea
SMILESCOc1ccc(NC(=S)N(C(C)C)C2CCN(C(C)C)CC2)cc1Cl
InChIInChI=1S/C19H30ClN3OS/c1-13(2)22-10-8-16(9-11-22)23(14(3)4)19(25)21-15-6-7-18(24-5)17(20)12-15/h6-7,12-14,16H,8-11H2,1-5H3,(H,21,25)
InChIKeyWVXZSCYRFVEKMA-UHFFFAOYSA-N
MW383.99 g/mol
LogP4.63
Rot. Bonds5

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

3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea (PubChem CID 4053099) has the molecular formula C19H30ClN3OS and a molecular weight of 383.99 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea
PubChem CID4053099
Molecular FormulaC19H30ClN3OS
Molecular Weight383.99 g/mol
Exact Mass383.18
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea
SMILESCOc1ccc(NC(=S)N(C(C)C)C2CCN(C(C)C)CC2)cc1Cl
InChIInChI=1S/C19H30ClN3OS/c1-13(2)22-10-8-16(9-11-22)23(14(3)4)19(25)21-15-6-7-18(24-5)17(20)12-15/h6-7,12-14,16H,8-11H2,1-5H3,(H,21,25)
InChIKeyWVXZSCYRFVEKMA-UHFFFAOYSA-N
XLogP4.63
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.99
LogP ≤ 54.63
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-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea (CID 4053099) is 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea is COc1ccc(NC(=S)N(C(C)C)C2CCN(C(C)C)CC2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The InChIKey is WVXZSCYRFVEKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3OS/c1-13(2)22-10-8-16(9-11-22)23(14(3)4)19(25)21-15-6-7-18(24-5)17(20)12-15/h6-7,12-14,16H,8-11H2,1-5H3,(H,21,25).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea has a molecular weight of 383.99 g/mol, XLogP of 4.63, 5 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-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)thiourea is sourced from PubChem (CID 4053099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).