N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine

C15H29N5S — CID 135231942

IUPACN-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine
SMILESNCc1nnc(CCCNCCCNC2CCCCC2)s1
InChIInChI=1S/C15H29N5S/c16-12-15-20-19-14(21-15)8-4-9-17-10-5-11-18-13-6-2-1-3-7-13/h13,17-18H,1-12,16H2
InChIKeyXELCIXMFUWLZIY-UHFFFAOYSA-N
MW311.50 g/mol
LogP1.83
Rot. Bonds10

About N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine

N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine (PubChem CID 135231942) has the molecular formula C15H29N5S and a molecular weight of 311.50 g/mol. Its IUPAC name is N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine
PubChem CID135231942
Molecular FormulaC15H29N5S
Molecular Weight311.50 g/mol
Exact Mass311.21
IUPAC NameN-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine
SMILESNCc1nnc(CCCNCCCNC2CCCCC2)s1
InChIInChI=1S/C15H29N5S/c16-12-15-20-19-14(21-15)8-4-9-17-10-5-11-18-13-6-2-1-3-7-13/h13,17-18H,1-12,16H2
InChIKeyXELCIXMFUWLZIY-UHFFFAOYSA-N
XLogP1.83
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine?
The IUPAC name of N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine (CID 135231942) is N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine.
What is the SMILES notation for N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine?
The canonical SMILES for N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine is NCc1nnc(CCCNCCCNC2CCCCC2)s1.
What is the InChIKey of N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine?
The InChIKey is XELCIXMFUWLZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5S/c16-12-15-20-19-14(21-15)8-4-9-17-10-5-11-18-13-6-2-1-3-7-13/h13,17-18H,1-12,16H2.
What are the key properties of N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine?
N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine has a molecular weight of 311.50 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine is sourced from PubChem (CID 135231942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).