1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea

C11H13Cl2N3OS — CID 970410

IUPAC1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)NN1CCOCC1
InChIInChI=1S/C11H13Cl2N3OS/c12-9-2-1-8(7-10(9)13)14-11(18)15-16-3-5-17-6-4-16/h1-2,7H,3-6H2,(H2,14,15,18)
InChIKeySFRXXKCDEXUILG-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.53
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea

1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea (PubChem CID 970410) has the molecular formula C11H13Cl2N3OS and a molecular weight of 306.22 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea
PubChem CID970410
Molecular FormulaC11H13Cl2N3OS
Molecular Weight306.22 g/mol
Exact Mass305.02
IUPAC Name1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)NN1CCOCC1
InChIInChI=1S/C11H13Cl2N3OS/c12-9-2-1-8(7-10(9)13)14-11(18)15-16-3-5-17-6-4-16/h1-2,7H,3-6H2,(H2,14,15,18)
InChIKeySFRXXKCDEXUILG-UHFFFAOYSA-N
XLogP2.53
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.53
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-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea (CID 970410) is 1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea is S=C(Nc1ccc(Cl)c(Cl)c1)NN1CCOCC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea?
The InChIKey is SFRXXKCDEXUILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3OS/c12-9-2-1-8(7-10(9)13)14-11(18)15-16-3-5-17-6-4-16/h1-2,7H,3-6H2,(H2,14,15,18).
What are the key properties of 1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea?
1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea has a molecular weight of 306.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-morpholin-4-ylthiourea is sourced from PubChem (CID 970410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).