1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea

C18H22ClN3S — CID 978011

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea
SMILESCCN(CC)c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClN3S/c1-3-22(4-2)17-11-9-16(10-12-17)21-18(23)20-13-14-5-7-15(19)8-6-14/h5-12H,3-4,13H2,1-2H3,(H2,20,21,23)
InChIKeyWCOCBANLHHRFHX-UHFFFAOYSA-N
MW347.92 g/mol
LogP4.67
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea

1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea (PubChem CID 978011) has the molecular formula C18H22ClN3S and a molecular weight of 347.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea
PubChem CID978011
Molecular FormulaC18H22ClN3S
Molecular Weight347.92 g/mol
Exact Mass347.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea
SMILESCCN(CC)c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClN3S/c1-3-22(4-2)17-11-9-16(10-12-17)21-18(23)20-13-14-5-7-15(19)8-6-14/h5-12H,3-4,13H2,1-2H3,(H2,20,21,23)
InChIKeyWCOCBANLHHRFHX-UHFFFAOYSA-N
XLogP4.67
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.92
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(diethylamino)phenyl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea (CID 978011) is 1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea is CCN(CC)c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea?
The InChIKey is WCOCBANLHHRFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3S/c1-3-22(4-2)17-11-9-16(10-12-17)21-18(23)20-13-14-5-7-15(19)8-6-14/h5-12H,3-4,13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea?
1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea has a molecular weight of 347.92 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)phenyl]thiourea is sourced from PubChem (CID 978011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).