1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea

C16H16N4S2 — CID 3701837

IUPAC1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea
SMILESCCn1c(=NNC(=S)Nc2ccccc2)sc2ccccc21
InChIInChI=1S/C16H16N4S2/c1-2-20-13-10-6-7-11-14(13)22-16(20)19-18-15(21)17-12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H2,17,18,21)
InChIKeyNBBBVLGHZXSDGE-UHFFFAOYSA-N
MW328.47 g/mol
LogP3.53
Rot. Bonds3

About 1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea

1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea (PubChem CID 3701837) has the molecular formula C16H16N4S2 and a molecular weight of 328.47 g/mol. Its IUPAC name is 1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea
PubChem CID3701837
Molecular FormulaC16H16N4S2
Molecular Weight328.47 g/mol
Exact Mass328.08
IUPAC Name1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea
SMILESCCn1c(=NNC(=S)Nc2ccccc2)sc2ccccc21
InChIInChI=1S/C16H16N4S2/c1-2-20-13-10-6-7-11-14(13)22-16(20)19-18-15(21)17-12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H2,17,18,21)
InChIKeyNBBBVLGHZXSDGE-UHFFFAOYSA-N
XLogP3.53
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 53.53
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

1-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-3-phenylthiourea
CID 110508605
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2,2-dimethylpropanamide
CID 2104856
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
3-ethyl-1,3-benzothiazole-2-thione
CID 597606
[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 798473
[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 5407964
1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea
CID 20580372
1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
CID 14325233
4-(benzenesulfonamido)-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043683
(1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
CID 6339644
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
2-(2-oxo-1,3-benzothiazol-3-yl)-N-phenylacetamide
CID 705122

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea?
The IUPAC name of 1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea (CID 3701837) is 1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea is CCn1c(=NNC(=S)Nc2ccccc2)sc2ccccc21.
What is the InChIKey of 1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea?
The InChIKey is NBBBVLGHZXSDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S2/c1-2-20-13-10-6-7-11-14(13)22-16(20)19-18-15(21)17-12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H2,17,18,21).
What are the key properties of 1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea?
1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea has a molecular weight of 328.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea is sourced from PubChem (CID 3701837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).