[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea

C9H10N4S2 — CID 798473

IUPAC[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
SMILESCn1c(=NNC(N)=S)sc2ccccc21
InChIInChI=1S/C9H10N4S2/c1-13-6-4-2-3-5-7(6)15-9(13)12-11-8(10)14/h2-5H,1H3,(H3,10,11,14)
InChIKeyRVSMJVNXHSMKRF-UHFFFAOYSA-N
MW238.34 g/mol
LogP0.89
Rot. Bonds1

About [(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea

[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea (PubChem CID 798473) has the molecular formula C9H10N4S2 and a molecular weight of 238.34 g/mol. Its IUPAC name is [(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
PubChem CID798473
Molecular FormulaC9H10N4S2
Molecular Weight238.34 g/mol
Exact Mass238.03
IUPAC Name[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
SMILESCn1c(=NNC(N)=S)sc2ccccc21
InChIInChI=1S/C9H10N4S2/c1-13-6-4-2-3-5-7(6)15-9(13)12-11-8(10)14/h2-5H,1H3,(H3,10,11,14)
InChIKeyRVSMJVNXHSMKRF-UHFFFAOYSA-N
XLogP0.89
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 5407964
ethyl N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamate
CID 6013283
2-fluoro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900936
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea
CID 98433969
2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide
CID 7087730
2,3-dichloro-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 2354326
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide
CID 76869138
1-methyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoquinoline-4-carboxamide
CID 55756003
2-(3,4-dimethylphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 7928815
cis-(1S,2R)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-nitrocyclopropane-1-carboxamide
CID 129431705
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-[(2-phenylacetyl)amino]propanamide
CID 43054265

Frequently Asked Questions

What is the IUPAC name of [(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea?
The IUPAC name of [(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea (CID 798473) is [(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea.
What is the SMILES notation for [(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea?
The canonical SMILES for [(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea is Cn1c(=NNC(N)=S)sc2ccccc21.
What is the InChIKey of [(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea?
The InChIKey is RVSMJVNXHSMKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S2/c1-13-6-4-2-3-5-7(6)15-9(13)12-11-8(10)14/h2-5H,1H3,(H3,10,11,14).
What are the key properties of [(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea?
[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea has a molecular weight of 238.34 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea is sourced from PubChem (CID 798473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).