3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione

C17H26N4S2 — CID 9243566

IUPAC3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione
SMILESCCCNc1nn(CN(C)Cc2ccc(C(C)C)cc2)c(=S)s1
InChIInChI=1S/C17H26N4S2/c1-5-10-18-16-19-21(17(22)23-16)12-20(4)11-14-6-8-15(9-7-14)13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H,18,19)
InChIKeyUEDJYVXKQIUOIQ-UHFFFAOYSA-N
MW350.56 g/mol
LogP4.71
Rot. Bonds8

About 3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione

3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione (PubChem CID 9243566) has the molecular formula C17H26N4S2 and a molecular weight of 350.56 g/mol. Its IUPAC name is 3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione
PubChem CID9243566
Molecular FormulaC17H26N4S2
Molecular Weight350.56 g/mol
Exact Mass350.16
IUPAC Name3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione
SMILESCCCNc1nn(CN(C)Cc2ccc(C(C)C)cc2)c(=S)s1
InChIInChI=1S/C17H26N4S2/c1-5-10-18-16-19-21(17(22)23-16)12-20(4)11-14-6-8-15(9-7-14)13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H,18,19)
InChIKeyUEDJYVXKQIUOIQ-UHFFFAOYSA-N
XLogP4.71
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione
CID 9279319
N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323541
3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
CID 46664888
methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate
CID 25337417
N-methyl-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide
CID 61362253
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 9318489
[4-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methanamine
CID 60921319
N'-ethyl-N,N-dimethyl-N'-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 782609
5-[(4-propan-2-ylphenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79774581
5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione
CID 18125954
6-N-[(4-propan-2-ylphenyl)methyl]-2-N-propylpyridine-2,6-diamine
CID 80793098
N,2,4-trimethyl-N-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-5-amine
CID 121288943

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione (CID 9243566) is 3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione is CCCNc1nn(CN(C)Cc2ccc(C(C)C)cc2)c(=S)s1.
What is the InChIKey of 3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione?
The InChIKey is UEDJYVXKQIUOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S2/c1-5-10-18-16-19-21(17(22)23-16)12-20(4)11-14-6-8-15(9-7-14)13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H,18,19).
What are the key properties of 3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione?
3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione has a molecular weight of 350.56 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9243566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).