1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea

C16H19N3OS — CID 43744305

IUPAC1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea
SMILESCNC(=O)Nc1ccc(NCc2ccc(SC)cc2)cc1
InChIInChI=1S/C16H19N3OS/c1-17-16(20)19-14-7-5-13(6-8-14)18-11-12-3-9-15(21-2)10-4-12/h3-10,18H,11H2,1-2H3,(H2,17,19,20)
InChIKeyYMUYWMQICWPBDG-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.77
Rot. Bonds5

About 1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea

1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea (PubChem CID 43744305) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea
PubChem CID43744305
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea
SMILESCNC(=O)Nc1ccc(NCc2ccc(SC)cc2)cc1
InChIInChI=1S/C16H19N3OS/c1-17-16(20)19-14-7-5-13(6-8-14)18-11-12-3-9-15(21-2)10-4-12/h3-10,18H,11H2,1-2H3,(H2,17,19,20)
InChIKeyYMUYWMQICWPBDG-UHFFFAOYSA-N
XLogP3.77
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-[4-(pyridin-4-ylmethylamino)phenyl]urea
CID 43744357
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2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid
CID 103232548
1-[4-[(3-fluorophenyl)methylamino]phenyl]-3-methylurea
CID 43744329
1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea
CID 66407217
1-(4-ethylphenyl)-3-methylurea
CID 54250791
1-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methylurea
CID 43744335
N-[(4-cyclopropylphenyl)methyl]-4-methylsulfanylaniline
CID 79979250
4-methylsulfanyl-N-[4-[[4-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 43980966
ethane;1-(4-ethylphenyl)-3-methylurea
CID 143679761
1-[4-[(2-fluorophenyl)methylamino]phenyl]-3-methylurea
CID 43744437
1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea
CID 43744307

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea (CID 43744305) is 1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea is CNC(=O)Nc1ccc(NCc2ccc(SC)cc2)cc1.
What is the InChIKey of 1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea?
The InChIKey is YMUYWMQICWPBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-17-16(20)19-14-7-5-13(6-8-14)18-11-12-3-9-15(21-2)10-4-12/h3-10,18H,11H2,1-2H3,(H2,17,19,20).
What are the key properties of 1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea?
1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea has a molecular weight of 301.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea is sourced from PubChem (CID 43744305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).