1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

C16H22N4OS — CID 51084045

IUPAC1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CNC(=O)NCC(C)N(C)c2ccccc2)cs1
InChIInChI=1S/C16H22N4OS/c1-12(20(3)15-7-5-4-6-8-15)9-17-16(21)18-10-14-11-22-13(2)19-14/h4-8,11-12H,9-10H2,1-3H3,(H2,17,18,21)
InChIKeyVNAYCRHAEMFJFY-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.78
Rot. Bonds6

About 1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 51084045) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
PubChem CID51084045
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CNC(=O)NCC(C)N(C)c2ccccc2)cs1
InChIInChI=1S/C16H22N4OS/c1-12(20(3)15-7-5-4-6-8-15)9-17-16(21)18-10-14-11-22-13(2)19-14/h4-8,11-12H,9-10H2,1-3H3,(H2,17,18,21)
InChIKeyVNAYCRHAEMFJFY-UHFFFAOYSA-N
XLogP2.78
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(dimethylamino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 95134341
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51083600
2-[2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]phenyl]acetic acid
CID 62534041
1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47237480
1-[(2R)-2-(4-ethylpiperazin-1-yl)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 95133792
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3-diphenylpropanamide
CID 110717408
(2S)-2-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenylacetamide
CID 104897686
1-(2,5-dimethylpyrazol-3-yl)-3-[(2R)-2-(N-methylanilino)propyl]urea
CID 94078524
1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047921
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-4-phenylbutanamide
CID 47290668
3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 62963975
N-(2-methyl-1-phenylpropyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78813908

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 51084045) is 1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is Cc1nc(CNC(=O)NCC(C)N(C)c2ccccc2)cs1.
What is the InChIKey of 1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is VNAYCRHAEMFJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12(20(3)15-7-5-4-6-8-15)9-17-16(21)18-10-14-11-22-13(2)19-14/h4-8,11-12H,9-10H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 318.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 51084045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).