1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea

C12H12N4OS — CID 98433969

IUPAC1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea
SMILESC#CCNC(=O)N/N=c1/sc2ccccc2n1C
InChIInChI=1S/C12H12N4OS/c1-3-8-13-11(17)14-15-12-16(2)9-6-4-5-7-10(9)18-12/h1,4-7H,8H2,2H3,(H2,13,14,17)/b15-12+
InChIKeyWQPANEVXWLBTLA-NTCAYCPXSA-N
MW260.32 g/mol
LogP0.99
Rot. Bonds2

About 1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea

1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea (PubChem CID 98433969) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea
PubChem CID98433969
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea
SMILESC#CCNC(=O)N/N=c1/sc2ccccc2n1C
InChIInChI=1S/C12H12N4OS/c1-3-8-13-11(17)14-15-12-16(2)9-6-4-5-7-10(9)18-12/h1,4-7H,8H2,2H3,(H2,13,14,17)/b15-12+
InChIKeyWQPANEVXWLBTLA-NTCAYCPXSA-N
XLogP0.99
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamate
CID 6013283
1-(1,4-dioxan-2-ylmethyl)-3-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]urea
CID 91942521
2-(benzylcarbamoylamino)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 46560431
[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 5407964
[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 798473
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-[(2-phenylacetyl)amino]propanamide
CID 43054265
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
2-fluoro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900936
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide
CID 76869138
2,3-dichloro-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 2354326
2-(3,4-dimethylphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 7928815
(2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide
CID 98574529

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea?
The IUPAC name of 1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea (CID 98433969) is 1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea?
The canonical SMILES for 1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea is C#CCNC(=O)N/N=c1/sc2ccccc2n1C.
What is the InChIKey of 1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea?
The InChIKey is WQPANEVXWLBTLA-NTCAYCPXSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-3-8-13-11(17)14-15-12-16(2)9-6-4-5-7-10(9)18-12/h1,4-7H,8H2,2H3,(H2,13,14,17)/b15-12+.
What are the key properties of 1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea?
1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea has a molecular weight of 260.32 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea is sourced from PubChem (CID 98433969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).