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

C16H24ClN3S — CID 971556

IUPAC1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NC1CCN(C(C)C)CC1
InChIInChI=1S/C16H24ClN3S/c1-11(2)20-9-7-13(8-10-20)18-16(21)19-15-6-4-5-14(17)12(15)3/h4-6,11,13H,7-10H2,1-3H3,(H2,18,19,21)
InChIKeyGNERMRUKZGQKJS-UHFFFAOYSA-N
MW325.91 g/mol
LogP3.81
Rot. Bonds3

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

1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea (PubChem CID 971556) has the molecular formula C16H24ClN3S and a molecular weight of 325.91 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea
PubChem CID971556
Molecular FormulaC16H24ClN3S
Molecular Weight325.91 g/mol
Exact Mass325.14
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NC1CCN(C(C)C)CC1
InChIInChI=1S/C16H24ClN3S/c1-11(2)20-9-7-13(8-10-20)18-16(21)19-15-6-4-5-14(17)12(15)3/h4-6,11,13H,7-10H2,1-3H3,(H2,18,19,21)
InChIKeyGNERMRUKZGQKJS-UHFFFAOYSA-N
XLogP3.81
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea (CID 971556) is 1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea is Cc1c(Cl)cccc1NC(=S)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea?
The InChIKey is GNERMRUKZGQKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3S/c1-11(2)20-9-7-13(8-10-20)18-16(21)19-15-6-4-5-14(17)12(15)3/h4-6,11,13H,7-10H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea?
1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea has a molecular weight of 325.91 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)thiourea is sourced from PubChem (CID 971556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).