(1,3-benzothiazol-2-ylamino)thiourea

C8H8N4S2 — CID 14712207

IUPAC(1,3-benzothiazol-2-ylamino)thiourea
SMILESNC(=S)NNc1nc2ccccc2s1
InChIInChI=1S/C8H8N4S2/c9-7(13)11-12-8-10-5-3-1-2-4-6(5)14-8/h1-4H,(H,10,12)(H3,9,11,13)
InChIKeyKOKUHNVHXHRZPN-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.46
Rot. Bonds2

About (1,3-benzothiazol-2-ylamino)thiourea

(1,3-benzothiazol-2-ylamino)thiourea (PubChem CID 14712207) has the molecular formula C8H8N4S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is (1,3-benzothiazol-2-ylamino)thiourea.

Molecular Properties

Compound Name(1,3-benzothiazol-2-ylamino)thiourea
PubChem CID14712207
Molecular FormulaC8H8N4S2
Molecular Weight224.31 g/mol
Exact Mass224.02
IUPAC Name(1,3-benzothiazol-2-ylamino)thiourea
SMILESNC(=S)NNc1nc2ccccc2s1
InChIInChI=1S/C8H8N4S2/c9-7(13)11-12-8-10-5-3-1-2-4-6(5)14-8/h1-4H,(H,10,12)(H3,9,11,13)
InChIKeyKOKUHNVHXHRZPN-UHFFFAOYSA-N
XLogP1.46
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.46
H-Bond Donors ≤ 53
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

(1,3-benzothiazol-2-ylamino)carbamodithioic acid
CID 134108840
[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea
CID 30032227
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
sodium N-(1,3-benzothiazol-2-yl)carbamodithioate
CID 23699803
N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide
CID 22216226
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide
CID 79513326
N'-(1,3-benzothiazol-2-yl)-3,4-difluorobenzohydrazide
CID 167897163
N'-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetohydrazide
CID 920195
[(E)-1,3-benzothiazol-2-yldiazenyl]thiourea
CID 19154564
2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide
CID 63519398
4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide
CID 43657843

Frequently Asked Questions

What is the IUPAC name of (1,3-benzothiazol-2-ylamino)thiourea?
The IUPAC name of (1,3-benzothiazol-2-ylamino)thiourea (CID 14712207) is (1,3-benzothiazol-2-ylamino)thiourea.
What is the SMILES notation for (1,3-benzothiazol-2-ylamino)thiourea?
The canonical SMILES for (1,3-benzothiazol-2-ylamino)thiourea is NC(=S)NNc1nc2ccccc2s1.
What is the InChIKey of (1,3-benzothiazol-2-ylamino)thiourea?
The InChIKey is KOKUHNVHXHRZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S2/c9-7(13)11-12-8-10-5-3-1-2-4-6(5)14-8/h1-4H,(H,10,12)(H3,9,11,13).
What are the key properties of (1,3-benzothiazol-2-ylamino)thiourea?
(1,3-benzothiazol-2-ylamino)thiourea has a molecular weight of 224.31 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-benzothiazol-2-ylamino)thiourea is sourced from PubChem (CID 14712207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).