N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

C13H16ClN3S — CID 103926045

IUPACN-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2cccc(Cl)c2)s1
InChIInChI=1S/C13H16ClN3S/c1-9(2)6-12-16-17-13(18-12)15-8-10-4-3-5-11(14)7-10/h3-5,7,9H,6,8H2,1-2H3,(H,15,17)
InChIKeyPZACYCLMBFPEOM-UHFFFAOYSA-N
MW281.81 g/mol
LogP4.00
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 103926045) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID103926045
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC NameN-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2cccc(Cl)c2)s1
InChIInChI=1S/C13H16ClN3S/c1-9(2)6-12-16-17-13(18-12)15-8-10-4-3-5-11(14)7-10/h3-5,7,9H,6,8H2,1-2H3,(H,15,17)
InChIKeyPZACYCLMBFPEOM-UHFFFAOYSA-N
XLogP4.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methylpropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 106260097
N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260519
N-[(3-chlorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64916170
N-[(4-chloro-2-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106261154
2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile
CID 106260993
N-[(2,3-dichlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260574
2-methoxy-5-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 103926051
2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 106260929
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 114165421
2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 106260333
N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 167900362
N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 104739552

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 103926045) is N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is CC(C)Cc1nnc(NCc2cccc(Cl)c2)s1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PZACYCLMBFPEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-9(2)6-12-16-17-13(18-12)15-8-10-4-3-5-11(14)7-10/h3-5,7,9H,6,8H2,1-2H3,(H,15,17).
What are the key properties of N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 281.81 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103926045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).