1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea

C12H16ClN3OS — CID 972245

IUPAC1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea
SMILESS=C(NCc1ccc(Cl)cc1)NN1CCOCC1
InChIInChI=1S/C12H16ClN3OS/c13-11-3-1-10(2-4-11)9-14-12(18)15-16-5-7-17-8-6-16/h1-4H,5-9H2,(H2,14,15,18)
InChIKeyWCSJRRTXYVQWIC-UHFFFAOYSA-N
MW285.80 g/mol
LogP1.55
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea

1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea (PubChem CID 972245) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea
PubChem CID972245
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea
SMILESS=C(NCc1ccc(Cl)cc1)NN1CCOCC1
InChIInChI=1S/C12H16ClN3OS/c13-11-3-1-10(2-4-11)9-14-12(18)15-16-5-7-17-8-6-16/h1-4H,5-9H2,(H2,14,15,18)
InChIKeyWCSJRRTXYVQWIC-UHFFFAOYSA-N
XLogP1.55
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 51.55
H-Bond Donors ≤ 52
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 1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea (CID 972245) is 1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea is S=C(NCc1ccc(Cl)cc1)NN1CCOCC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea?
The InChIKey is WCSJRRTXYVQWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c13-11-3-1-10(2-4-11)9-14-12(18)15-16-5-7-17-8-6-16/h1-4H,5-9H2,(H2,14,15,18).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea?
1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea has a molecular weight of 285.80 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-morpholin-4-ylthiourea is sourced from PubChem (CID 972245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).