N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide

C14H28N4S2 — CID 57069346

IUPACN-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide
SMILESCCCCCCN1CCCCN1C(=S)NC(=S)N(C)C
InChIInChI=1S/C14H28N4S2/c1-4-5-6-7-10-17-11-8-9-12-18(17)14(20)15-13(19)16(2)3/h4-12H2,1-3H3,(H,15,19,20)
InChIKeyITLOVZJZKMNCOO-UHFFFAOYSA-N
MW316.54 g/mol
LogP2.60
Rot. Bonds5

About N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide

N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide (PubChem CID 57069346) has the molecular formula C14H28N4S2 and a molecular weight of 316.54 g/mol. Its IUPAC name is N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide.

Molecular Properties

Compound NameN-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide
PubChem CID57069346
Molecular FormulaC14H28N4S2
Molecular Weight316.54 g/mol
Exact Mass316.18
IUPAC NameN-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide
SMILESCCCCCCN1CCCCN1C(=S)NC(=S)N(C)C
InChIInChI=1S/C14H28N4S2/c1-4-5-6-7-10-17-11-8-9-12-18(17)14(20)15-13(19)16(2)3/h4-12H2,1-3H3,(H,15,19,20)
InChIKeyITLOVZJZKMNCOO-UHFFFAOYSA-N
XLogP2.60
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-1-piperidin-1-ylthiourea
CID 53852537
1,3-Dimethyl-1-piperidin-1-ylthiourea
CID 54259853
1-(Azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea
CID 88821716
3-(Dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea
CID 88822069
1-(Dibutylamino)-1,3,5-triazinane-2,4-dithione
CID 153806574
6-Amino-1,6-dibutyl-1,3,5-triazinane-2,4-dithione
CID 174317178
1-Amino-6-hexyl-1,3,5-triazinane-2,4-dithione
CID 174624657
1-(Didodecylamino)-1,3,5-triazinane-2,4-dithione
CID 87205847

Frequently Asked Questions

What is the IUPAC name of N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide?
The IUPAC name of N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide (CID 57069346) is N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide.
What is the SMILES notation for N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide?
The canonical SMILES for N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide is CCCCCCN1CCCCN1C(=S)NC(=S)N(C)C.
What is the InChIKey of N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide?
The InChIKey is ITLOVZJZKMNCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4S2/c1-4-5-6-7-10-17-11-8-9-12-18(17)14(20)15-13(19)16(2)3/h4-12H2,1-3H3,(H,15,19,20).
What are the key properties of N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide?
N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide has a molecular weight of 316.54 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide is sourced from PubChem (CID 57069346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).