1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea

C20H20ClFN4OS — CID 135789226

IUPAC1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
SMILESCCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN4OS/c1-2-3-10-26(20(28)23-13-8-9-16(22)15(21)11-13)12-18-24-17-7-5-4-6-14(17)19(27)25-18/h4-9,11H,2-3,10,12H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyHMHSONQHKXGPQA-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.71
Rot. Bonds6

About 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea

1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea (PubChem CID 135789226) has the molecular formula C20H20ClFN4OS and a molecular weight of 418.93 g/mol. Its IUPAC name is 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
PubChem CID135789226
Molecular FormulaC20H20ClFN4OS
Molecular Weight418.93 g/mol
Exact Mass418.10
IUPAC Name1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
SMILESCCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN4OS/c1-2-3-10-26(20(28)23-13-8-9-16(22)15(21)11-13)12-18-24-17-7-5-4-6-14(17)19(27)25-18/h4-9,11H,2-3,10,12H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyHMHSONQHKXGPQA-UHFFFAOYSA-N
XLogP4.71
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789229
1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea
CID 135784355
1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 135498503
N-butyl-2,4-difluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135569960
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide
CID 135809212
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-naphthalen-2-ylacetamide
CID 135892988
1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea
CID 135789251
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 135809178
N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiophene-2-carboxamide
CID 135549132
2-(2,4-dichlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135820980
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The IUPAC name of 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea (CID 135789226) is 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea.
What is the SMILES notation for 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The canonical SMILES for 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea is CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The InChIKey is HMHSONQHKXGPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4OS/c1-2-3-10-26(20(28)23-13-8-9-16(22)15(21)11-13)12-18-24-17-7-5-4-6-14(17)19(27)25-18/h4-9,11H,2-3,10,12H2,1H3,(H,23,28)(H,24,25,27).
What are the key properties of 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea has a molecular weight of 418.93 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea is sourced from PubChem (CID 135789226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).