1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea

C16H15N5OS — CID 172866038

IUPAC1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC(N)=Nc2nc3ccccc3s2)c1
InChIInChI=1S/C16H15N5OS/c1-10-5-4-6-11(9-10)18-15(22)20-14(17)21-16-19-12-7-2-3-8-13(12)23-16/h2-9H,1H3,(H4,17,18,19,20,21,22)
InChIKeyZZUBWVOZOLDHLM-UHFFFAOYSA-N
MW325.40 g/mol
LogP3.37
Rot. Bonds2

About 1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea

1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea (PubChem CID 172866038) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea
PubChem CID172866038
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC(N)=Nc2nc3ccccc3s2)c1
InChIInChI=1S/C16H15N5OS/c1-10-5-4-6-11(9-10)18-15(22)20-14(17)21-16-19-12-7-2-3-8-13(12)23-16/h2-9H,1H3,(H4,17,18,19,20,21,22)
InChIKeyZZUBWVOZOLDHLM-UHFFFAOYSA-N
XLogP3.37
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.37
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-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea
CID 171814769
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea
CID 171814746
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide
CID 86232328
(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide
CID 123236409
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea
CID 155927412
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3776096
cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide
CID 59140291
1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea
CID 174249328
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide
CID 72526954
trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 123384351
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methylphenyl)acetamide
CID 9047412
1-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea
CID 135444510

Frequently Asked Questions

What is the IUPAC name of 1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea (CID 172866038) is 1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC(N)=Nc2nc3ccccc3s2)c1.
What is the InChIKey of 1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea?
The InChIKey is ZZUBWVOZOLDHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-10-5-4-6-11(9-10)18-15(22)20-14(17)21-16-19-12-7-2-3-8-13(12)23-16/h2-9H,1H3,(H4,17,18,19,20,21,22).
What are the key properties of 1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea?
1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea has a molecular weight of 325.40 g/mol, XLogP of 3.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 172866038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).