1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

C12H14N4OS — CID 54962762

IUPAC1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CNC(=O)Nc2cccc(N)c2)cs1
InChIInChI=1S/C12H14N4OS/c1-8-15-11(7-18-8)6-14-12(17)16-10-4-2-3-9(13)5-10/h2-5,7H,6,13H2,1H3,(H2,14,16,17)
InChIKeyVXHPYCHJPXVVBF-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.36
Rot. Bonds3

About 1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 54962762) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
PubChem CID54962762
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CNC(=O)Nc2cccc(N)c2)cs1
InChIInChI=1S/C12H14N4OS/c1-8-15-11(7-18-8)6-14-12(17)16-10-4-2-3-9(13)5-10/h2-5,7H,6,13H2,1H3,(H2,14,16,17)
InChIKeyVXHPYCHJPXVVBF-UHFFFAOYSA-N
XLogP2.36
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 54962764
1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116548654
1-(3-aminophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 106401387
1-(3-aminophenyl)-3-[(3-methylphenyl)methyl]urea
CID 54944882
1-(3-aminophenyl)-3-[(4-methyl-3-pyridinyl)methyl]urea
CID 114956458
N-(3-methylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]acetamide
CID 61284009
2-[2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]phenyl]acetic acid
CID 62534041
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(3-methylsulfinylphenyl)urea
CID 71982682
N-(3-bromophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]acetamide
CID 61283814
4-amino-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 61282058
N-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]acetamide
CID 43210210
1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62117941

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 54962762) is 1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is Cc1nc(CNC(=O)Nc2cccc(N)c2)cs1.
What is the InChIKey of 1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is VXHPYCHJPXVVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8-15-11(7-18-8)6-14-12(17)16-10-4-2-3-9(13)5-10/h2-5,7H,6,13H2,1H3,(H2,14,16,17).
What are the key properties of 1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 262.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 54962762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).