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

C14H18ClN3S — CID 106260519

IUPACN-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(CNc2nnc(CC(C)C)s2)cc1Cl
InChIInChI=1S/C14H18ClN3S/c1-9(2)6-13-17-18-14(19-13)16-8-11-5-4-10(3)12(15)7-11/h4-5,7,9H,6,8H2,1-3H3,(H,16,18)
InChIKeyQXGVIJINADPJLC-UHFFFAOYSA-N
MW295.84 g/mol
LogP4.31
Rot. Bonds5

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

N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 106260519) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID106260519
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(CNc2nnc(CC(C)C)s2)cc1Cl
InChIInChI=1S/C14H18ClN3S/c1-9(2)6-13-17-18-14(19-13)16-8-11-5-4-10(3)12(15)7-11/h4-5,7,9H,6,8H2,1-3H3,(H,16,18)
InChIKeyQXGVIJINADPJLC-UHFFFAOYSA-N
XLogP4.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926045
N-[(4-chloro-2-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106261154
2-methoxy-5-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 103926051
5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103934075
N-[(2,3-dichlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260574
5-(2-methylpropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 106260097
2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 107647925
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
2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile
CID 106260993
4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol
CID 106260111

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 106260519) is N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(CNc2nnc(CC(C)C)s2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is QXGVIJINADPJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-9(2)6-13-17-18-14(19-13)16-8-11-5-4-10(3)12(15)7-11/h4-5,7,9H,6,8H2,1-3H3,(H,16,18).
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 295.84 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106260519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).