1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea

C19H20N4O2S — CID 135549209

IUPAC1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)NCCSc1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-23(19(25)20-11-12-26-14-7-3-2-4-8-14)13-17-21-16-10-6-5-9-15(16)18(24)22-17/h2-10H,11-13H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyDQPXTRVRLZCXFR-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.86
Rot. Bonds6

About 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea

1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea (PubChem CID 135549209) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea.

Molecular Properties

Compound Name1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea
PubChem CID135549209
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)NCCSc1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-23(19(25)20-11-12-26-14-7-3-2-4-8-14)13-17-21-16-10-6-5-9-15(16)18(24)22-17/h2-10H,11-13H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyDQPXTRVRLZCXFR-UHFFFAOYSA-N
XLogP2.86
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2-methylpropyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135687276
2-(4-fluorophenyl)sulfanyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135549167
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-pyridin-4-ylsulfanylacetamide
CID 135907474
N-methyl-2-methylsulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135951735
1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylethyl)thiourea
CID 135570435
N-methyl-2-naphthalen-1-yl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135690319
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-3-carboxamide
CID 135941989
3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135697663
N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-2-carboxamide
CID 135570319
3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135570413
5-acetamido-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiophene-2-carboxamide
CID 135886880
4-methyl-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 135903821

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea?
The IUPAC name of 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea (CID 135549209) is 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea.
What is the SMILES notation for 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea?
The canonical SMILES for 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea is CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)NCCSc1ccccc1.
What is the InChIKey of 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea?
The InChIKey is DQPXTRVRLZCXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-23(19(25)20-11-12-26-14-7-3-2-4-8-14)13-17-21-16-10-6-5-9-15(16)18(24)22-17/h2-10H,11-13H2,1H3,(H,20,25)(H,21,22,24).
What are the key properties of 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea?
1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea has a molecular weight of 368.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea is sourced from PubChem (CID 135549209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).