1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea

C13H28N4S2 — CID 88822665

IUPAC1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea
SMILESCN(C)CCCCCCN(C)C(=S)NC(=S)N(C)C
InChIInChI=1S/C13H28N4S2/c1-15(2)10-8-6-7-9-11-17(5)13(19)14-12(18)16(3)4/h6-11H2,1-5H3,(H,14,18,19)
InChIKeyCRRKVRRNZGANRU-UHFFFAOYSA-N
MW304.53 g/mol
LogP1.76
Rot. Bonds7

About 1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea

1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea (PubChem CID 88822665) has the molecular formula C13H28N4S2 and a molecular weight of 304.53 g/mol. Its IUPAC name is 1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea
PubChem CID88822665
Molecular FormulaC13H28N4S2
Molecular Weight304.53 g/mol
Exact Mass304.18
IUPAC Name1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea
SMILESCN(C)CCCCCCN(C)C(=S)NC(=S)N(C)C
InChIInChI=1S/C13H28N4S2/c1-15(2)10-8-6-7-9-11-17(5)13(19)14-12(18)16(3)4/h6-11H2,1-5H3,(H,14,18,19)
InChIKeyCRRKVRRNZGANRU-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
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

1,3-(Dihexyl)thiourea
CID 2801208
5-Hexyl-1,3,5-triazinane-2-thione
CID 1715589
N,N-Dihexylthiourea
CID 19875492
Hexylenediisothiourea
CID 90399688
CID 177801074
CID 177801074
1,3-Dimethyl-1-[4-[methyl(methylcarbamothioyl)amino]butyl]thiourea
CID 5162306
1-Ethyl-3-hexylthiourea
CID 3748494
N-Hexyl-N'-propylthiourea
CID 4315184
N,N'-dipentylthiourea
CID 10751225
1,1-Dimethyl-3-pentylthiourea
CID 15687960
N-Ethyl-N'-pentylthiourea
CID 15687961
1,1-Dibutylthiourea;1,1,3,3-tetramethylthiourea
CID 17779566

Frequently Asked Questions

What is the IUPAC name of 1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea?
The IUPAC name of 1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea (CID 88822665) is 1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea.
What is the SMILES notation for 1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea?
The canonical SMILES for 1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea is CN(C)CCCCCCN(C)C(=S)NC(=S)N(C)C.
What is the InChIKey of 1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea?
The InChIKey is CRRKVRRNZGANRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4S2/c1-15(2)10-8-6-7-9-11-17(5)13(19)14-12(18)16(3)4/h6-11H2,1-5H3,(H,14,18,19).
What are the key properties of 1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea?
1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea has a molecular weight of 304.53 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(dimethylamino)hexyl]-3-(dimethylcarbamothioyl)-1-methylthiourea is sourced from PubChem (CID 88822665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).