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

C13H14ClN5OS — CID 174249328

IUPAC1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea
SMILESCc1nc(N=C(N)NC(=O)Nc2ccc(Cl)cc2)sc1C
InChIInChI=1S/C13H14ClN5OS/c1-7-8(2)21-13(16-7)19-11(15)18-12(20)17-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H4,15,16,17,18,19,20)
InChIKeyBBXPBUUPPBDJNE-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.18
Rot. Bonds2

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

1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea (PubChem CID 174249328) has the molecular formula C13H14ClN5OS and a molecular weight of 323.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea
PubChem CID174249328
Molecular FormulaC13H14ClN5OS
Molecular Weight323.81 g/mol
Exact Mass323.06
IUPAC Name1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea
SMILESCc1nc(N=C(N)NC(=O)Nc2ccc(Cl)cc2)sc1C
InChIInChI=1S/C13H14ClN5OS/c1-7-8(2)21-13(16-7)19-11(15)18-12(20)17-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H4,15,16,17,18,19,20)
InChIKeyBBXPBUUPPBDJNE-UHFFFAOYSA-N
XLogP3.18
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.18
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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Related Compounds

1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea
CID 172866038
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea
CID 171814769
4-[(4-chlorophenyl)carbamoylamino]benzamide
CID 730344
2-amino-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793569
1-(6-amino-2-methyl-3-pyridinyl)-3-(4-chlorophenyl)urea
CID 82331044
2-(4-chloroanilino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53338422
1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea
CID 135526918
1-(4-chlorophenyl)-3-(5-methyl-4-phenyl-1,3-thiazol-2-yl)urea
CID 4640164
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128
N-(4-chlorophenyl)-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897056
1-(4-chlorophenyl)-2-methylguanidine
CID 20543496
trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 123384351

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea (CID 174249328) is 1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea is Cc1nc(N=C(N)NC(=O)Nc2ccc(Cl)cc2)sc1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea?
The InChIKey is BBXPBUUPPBDJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5OS/c1-7-8(2)21-13(16-7)19-11(15)18-12(20)17-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H4,15,16,17,18,19,20).
What are the key properties of 1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea?
1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea has a molecular weight of 323.81 g/mol, XLogP of 3.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea is sourced from PubChem (CID 174249328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).