[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea

C11H14N4S2 — CID 30032227

IUPAC[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea
SMILESCC(C)c1ccc2nc(NNC(N)=S)sc2c1
InChIInChI=1S/C11H14N4S2/c1-6(2)7-3-4-8-9(5-7)17-11(13-8)15-14-10(12)16/h3-6H,1-2H3,(H,13,15)(H3,12,14,16)
InChIKeyQVOQRCLJXDALKN-UHFFFAOYSA-N
MW266.40 g/mol
LogP2.58
Rot. Bonds3

About [(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea

[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea (PubChem CID 30032227) has the molecular formula C11H14N4S2 and a molecular weight of 266.40 g/mol. Its IUPAC name is [(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea.

Molecular Properties

Compound Name[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea
PubChem CID30032227
Molecular FormulaC11H14N4S2
Molecular Weight266.40 g/mol
Exact Mass266.07
IUPAC Name[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea
SMILESCC(C)c1ccc2nc(NNC(N)=S)sc2c1
InChIInChI=1S/C11H14N4S2/c1-6(2)7-3-4-8-9(5-7)17-11(13-8)15-14-10(12)16/h3-6H,1-2H3,(H,13,15)(H3,12,14,16)
InChIKeyQVOQRCLJXDALKN-UHFFFAOYSA-N
XLogP2.58
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 52.58
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)thiourea
CID 14712207
N'-(6-propan-2-yl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191676
4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235419
3,3-diphenyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 43989546
2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine
CID 63402912
4-cyano-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7202790
6-butan-2-yl-N-methyl-1,3-benzothiazol-2-amine
CID 89039662
6-chloro-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
CID 79528250
2-(4-methylsulfanylphenyl)-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 8700884
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
(1,3-benzothiazol-2-ylamino)carbamodithioic acid
CID 134108840
3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7267158

Frequently Asked Questions

What is the IUPAC name of [(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea?
The IUPAC name of [(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea (CID 30032227) is [(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea.
What is the SMILES notation for [(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea?
The canonical SMILES for [(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea is CC(C)c1ccc2nc(NNC(N)=S)sc2c1.
What is the InChIKey of [(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea?
The InChIKey is QVOQRCLJXDALKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S2/c1-6(2)7-3-4-8-9(5-7)17-11(13-8)15-14-10(12)16/h3-6H,1-2H3,(H,13,15)(H3,12,14,16).
What are the key properties of [(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea?
[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea has a molecular weight of 266.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]thiourea is sourced from PubChem (CID 30032227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).