1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea

C11H14N4S2 — CID 2422717

IUPAC1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNc1nc2ccccc2s1
InChIInChI=1S/C11H14N4S2/c1-7(2)12-10(16)14-15-11-13-8-5-3-4-6-9(8)17-11/h3-7H,1-2H3,(H,13,15)(H2,12,14,16)
InChIKeyITPBAFYOOMCNQW-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.50
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea

1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea (PubChem CID 2422717) has the molecular formula C11H14N4S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea
PubChem CID2422717
Molecular FormulaC11H14N4S2
Molecular Weight266.39 g/mol
Exact Mass266.07
IUPAC Name1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNc1nc2ccccc2s1
InChIInChI=1S/C11H14N4S2/c1-7(2)12-10(16)14-15-11-13-8-5-3-4-6-9(8)17-11/h3-7H,1-2H3,(H,13,15)(H2,12,14,16)
InChIKeyITPBAFYOOMCNQW-UHFFFAOYSA-N
XLogP2.50
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.50
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

Benzo(d)thiazol-2-amine
CID 8706
Methabenzthiazuron
CID 29216
2,6-Benzothiazolediamine
CID 21504
2-Benzothiazolinone, hydrazone
CID 11988
Benzthiazuron
CID 16007
2-Piperazin-1-yl-1,3-benzothiazole
CID 592122
2-Amino-6-fluorobenzothiazole
CID 319954
2-Guanidinobenzothiazole
CID 17415
N-Methylbenzothiazol-2-amine
CID 28160
Anilinobenzothiazole
CID 230981
Bentaluron
CID 4408229
6-Fluoro-2-hydrazinyl-1,3-benzothiazole
CID 2049844

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea (CID 2422717) is 1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea is CC(C)NC(=S)NNc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea?
The InChIKey is ITPBAFYOOMCNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S2/c1-7(2)12-10(16)14-15-11-13-8-5-3-4-6-9(8)17-11/h3-7H,1-2H3,(H,13,15)(H2,12,14,16).
What are the key properties of 1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea?
1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea has a molecular weight of 266.39 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylamino)-3-propan-2-ylthiourea is sourced from PubChem (CID 2422717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).