1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea

C14H11Cl3N4O2S — CID 2797681

IUPAC1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea
SMILESCc1nc(-c2ccccc2)sc1C(=O)NNC(=O)NC(Cl)=C(Cl)Cl
InChIInChI=1S/C14H11Cl3N4O2S/c1-7-9(24-13(18-7)8-5-3-2-4-6-8)12(22)20-21-14(23)19-11(17)10(15)16/h2-6H,1H3,(H,20,22)(H2,19,21,23)
InChIKeyUPBDVJVPKOFTCQ-UHFFFAOYSA-N
MW405.69 g/mol
LogP3.91
Rot. Bonds3

About 1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea

1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea (PubChem CID 2797681) has the molecular formula C14H11Cl3N4O2S and a molecular weight of 405.69 g/mol. Its IUPAC name is 1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea.

Molecular Properties

Compound Name1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea
PubChem CID2797681
Molecular FormulaC14H11Cl3N4O2S
Molecular Weight405.69 g/mol
Exact Mass403.97
IUPAC Name1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea
SMILESCc1nc(-c2ccccc2)sc1C(=O)NNC(=O)NC(Cl)=C(Cl)Cl
InChIInChI=1S/C14H11Cl3N4O2S/c1-7-9(24-13(18-7)8-5-3-2-4-6-8)12(22)20-21-14(23)19-11(17)10(15)16/h2-6H,1H3,(H,20,22)(H2,19,21,23)
InChIKeyUPBDVJVPKOFTCQ-UHFFFAOYSA-N
XLogP3.91
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.69
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-bromobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 25439398
N'-[4-(dimethylamino)benzoyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 78784342
N'-(2-fluorobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 7970391
N'-(adamantane-1-carbonyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 46651893
N'-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 55616426
N-[2-[[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 30544350
4-methyl-N'-(2-naphthalen-2-ylacetyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 9418607
N'-[4-(difluoromethylsulfonyl)benzoyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 55454420
4-methyl-N'-[2-(4-methylanilino)acetyl]-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 18293182
N-[4-[2-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 25439927
N'-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 25439328
2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 56919999

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea?
The IUPAC name of 1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea (CID 2797681) is 1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea.
What is the SMILES notation for 1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea?
The canonical SMILES for 1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea is Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)NC(Cl)=C(Cl)Cl.
What is the InChIKey of 1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea?
The InChIKey is UPBDVJVPKOFTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N4O2S/c1-7-9(24-13(18-7)8-5-3-2-4-6-8)12(22)20-21-14(23)19-11(17)10(15)16/h2-6H,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea?
1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea has a molecular weight of 405.69 g/mol, XLogP of 3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea is sourced from PubChem (CID 2797681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).