5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione

C11H13N3S2 — CID 2360869

IUPAC5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)c1ccc(Nc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C11H13N3S2/c1-7(2)8-3-5-9(6-4-8)12-10-13-14-11(15)16-10/h3-7H,1-2H3,(H,12,13)(H,14,15)
InChIKeyJIXKQGPKUYDYPH-UHFFFAOYSA-N
MW251.38 g/mol
LogP4.07
Rot. Bonds3

About 5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione

5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2360869) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID2360869
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)c1ccc(Nc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C11H13N3S2/c1-7(2)8-3-5-9(6-4-8)12-10-13-14-11(15)16-10/h3-7H,1-2H3,(H,12,13)(H,14,15)
InChIKeyJIXKQGPKUYDYPH-UHFFFAOYSA-N
XLogP4.07
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 71359938
5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione
CID 82817494
N-(4-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
CID 2360618
5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione
CID 127006747
5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione
CID 29062965
3,5-di(propan-2-yl)-N-(4-propan-2-ylphenyl)aniline
CID 177290097
4-(4-propan-2-ylanilino)phenol
CID 21326552
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7891281
4-(4-propan-2-ylanilino)pyridine-2-carbothioamide
CID 55157612
2-[4-methyl-2-(4-propan-2-ylanilino)-1,3-thiazol-5-yl]acetic acid
CID 82065114
2-(4-fluoroanilino)-4-methyl-N-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 30142215
methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate
CID 113306613

Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione (CID 2360869) is 5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione is CC(C)c1ccc(Nc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is JIXKQGPKUYDYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-7(2)8-3-5-9(6-4-8)12-10-13-14-11(15)16-10/h3-7H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 251.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2360869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).