N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide

C19H35N5S — CID 54120039

IUPACN-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCN(C(=S)CCCc1nnnn1C)C1CCCCCCCCCCC1
InChIInChI=1S/C19H35N5S/c1-23(19(25)16-12-15-18-20-21-22-24(18)2)17-13-10-8-6-4-3-5-7-9-11-14-17/h17H,3-16H2,1-2H3
InChIKeyNNAMQQLJTXPZMD-UHFFFAOYSA-N
MW365.59 g/mol
LogP4.47
Rot. Bonds5

About N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide

N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide (PubChem CID 54120039) has the molecular formula C19H35N5S and a molecular weight of 365.59 g/mol. Its IUPAC name is N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide.

Molecular Properties

Compound NameN-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide
PubChem CID54120039
Molecular FormulaC19H35N5S
Molecular Weight365.59 g/mol
Exact Mass365.26
IUPAC NameN-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCN(C(=S)CCCc1nnnn1C)C1CCCCCCCCCCC1
InChIInChI=1S/C19H35N5S/c1-23(19(25)16-12-15-18-20-21-22-24(18)2)17-13-10-8-6-4-3-5-7-9-11-14-17/h17H,3-16H2,1-2H3
InChIKeyNNAMQQLJTXPZMD-UHFFFAOYSA-N
XLogP4.47
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.59
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The IUPAC name of N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide (CID 54120039) is N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide.
What is the SMILES notation for N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The canonical SMILES for N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide is CN(C(=S)CCCc1nnnn1C)C1CCCCCCCCCCC1.
What is the InChIKey of N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The InChIKey is NNAMQQLJTXPZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5S/c1-23(19(25)16-12-15-18-20-21-22-24(18)2)17-13-10-8-6-4-3-5-7-9-11-14-17/h17H,3-16H2,1-2H3.
What are the key properties of N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide?
N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide has a molecular weight of 365.59 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclododecyl-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide is sourced from PubChem (CID 54120039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).