1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea

C14H17N5OS — CID 166610801

IUPAC1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N/C(N)=N/c1nc(C)c(C)s1
InChIInChI=1S/C14H17N5OS/c1-8-6-4-5-7-11(8)17-13(20)18-12(15)19-14-16-9(2)10(3)21-14/h4-7H,1-3H3,(H4,15,16,17,18,19,20)
InChIKeyXBQXMTMMPNSXIR-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.84
Rot. Bonds2

About 1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea

1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea (PubChem CID 166610801) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea
PubChem CID166610801
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N/C(N)=N/c1nc(C)c(C)s1
InChIInChI=1S/C14H17N5OS/c1-8-6-4-5-7-11(8)17-13(20)18-12(15)19-14-16-9(2)10(3)21-14/h4-7H,1-3H3,(H4,15,16,17,18,19,20)
InChIKeyXBQXMTMMPNSXIR-UHFFFAOYSA-N
XLogP2.84
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea (CID 166610801) is 1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)N/C(N)=N/c1nc(C)c(C)s1.
What is the InChIKey of 1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea?
The InChIKey is XBQXMTMMPNSXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-8-6-4-5-7-11(8)17-13(20)18-12(15)19-14-16-9(2)10(3)21-14/h4-7H,1-3H3,(H4,15,16,17,18,19,20).
What are the key properties of 1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea?
1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea has a molecular weight of 303.39 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 166610801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).