3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea

C13H28N4S2 — CID 88822069

IUPAC3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea
SMILESCCCCCCN(CC)N(C)C(=S)NC(=S)N(C)C
InChIInChI=1S/C13H28N4S2/c1-6-8-9-10-11-17(7-2)16(5)13(19)14-12(18)15(3)4/h6-11H2,1-5H3,(H,14,18,19)
InChIKeyDXQSUEQFLUQKSJ-UHFFFAOYSA-N
MW304.53 g/mol
LogP2.46
Rot. Bonds7

About 3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea

3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea (PubChem CID 88822069) has the molecular formula C13H28N4S2 and a molecular weight of 304.53 g/mol. Its IUPAC name is 3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea.

Molecular Properties

Compound Name3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea
PubChem CID88822069
Molecular FormulaC13H28N4S2
Molecular Weight304.53 g/mol
Exact Mass304.18
IUPAC Name3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea
SMILESCCCCCCN(CC)N(C)C(=S)NC(=S)N(C)C
InChIInChI=1S/C13H28N4S2/c1-6-8-9-10-11-17(7-2)16(5)13(19)14-12(18)15(3)4/h6-11H2,1-5H3,(H,14,18,19)
InChIKeyDXQSUEQFLUQKSJ-UHFFFAOYSA-N
XLogP2.46
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.53
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(Diethylamino)propyl]-1-(dimethylamino)-3-(dimethylcarbamothioyl)thiourea
CID 57044620
N-(dimethylcarbamothioyl)-2-hexyldiazinane-1-carbothioamide
CID 57069346
N-(dimethylcarbamothioyl)-2-hexyl-3-methylpyrazolidine-1-carbothioamide
CID 57157956
1,3-Dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea
CID 57236125
N-(dimethylcarbamothioyl)-2-methyldiazepane-1-carbothioamide
CID 57298806
1-(Azepan-1-yl)-3-(dimethylcarbamothioyl)-1-methylthiourea
CID 88821716
1,1-Dimethyl-3-[methyl(pyrrolidin-1-yl)carbamothioyl]thiourea
CID 88822040
1,1-Bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea
CID 88822084
1-[6-(Dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea
CID 88822665

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea?
The IUPAC name of 3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea (CID 88822069) is 3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea.
What is the SMILES notation for 3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea?
The canonical SMILES for 3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea is CCCCCCN(CC)N(C)C(=S)NC(=S)N(C)C.
What is the InChIKey of 3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea?
The InChIKey is DXQSUEQFLUQKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4S2/c1-6-8-9-10-11-17(7-2)16(5)13(19)14-12(18)15(3)4/h6-11H2,1-5H3,(H,14,18,19).
What are the key properties of 3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea?
3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea has a molecular weight of 304.53 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylcarbamothioyl)-1-[ethyl(hexyl)amino]-1-methylthiourea is sourced from PubChem (CID 88822069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).