3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea

C18H38N4S2 — CID 24741614

IUPAC3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea
SMILESCN(C)C(=S)NCCCCCCCCCCCCNC(=S)N(C)C
InChIInChI=1S/C18H38N4S2/c1-21(2)17(23)19-15-13-11-9-7-5-6-8-10-12-14-16-20-18(24)22(3)4/h5-16H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyYQGXJGSGNGYOIP-UHFFFAOYSA-N
MW374.66 g/mol
LogP3.76
Rot. Bonds13

About 3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea

3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea (PubChem CID 24741614) has the molecular formula C18H38N4S2 and a molecular weight of 374.66 g/mol. Its IUPAC name is 3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea
PubChem CID24741614
Molecular FormulaC18H38N4S2
Molecular Weight374.66 g/mol
Exact Mass374.25
IUPAC Name3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea
SMILESCN(C)C(=S)NCCCCCCCCCCCCNC(=S)N(C)C
InChIInChI=1S/C18H38N4S2/c1-21(2)17(23)19-15-13-11-9-7-5-6-8-10-12-14-16-20-18(24)22(3)4/h5-16H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyYQGXJGSGNGYOIP-UHFFFAOYSA-N
XLogP3.76
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1,1,3-trihexylthiourea
CID 19875506
3-butyl-1-hydroxy-1-methylthiourea
CID 26793617
5-(dimethylamino)pentylcarbamodithioic acid
CID 10398092
1-(dimethylamino)-3-hexylthiourea
CID 4066671
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
3-(5-hydroxypentyl)-1,1-dimethylurea
CID 107302711
1-butyl-3-heptylthiourea
CID 19650868
zinc N-[6-(sulfidocarbothioylamino)hexyl]carbamodithioate
CID 15651749
decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
CID 155278429
N,N'-didodecylheptanedithioamide
CID 23451988
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
3-butyl-1-methyl-1-phenylthiourea
CID 23446602

Frequently Asked Questions

What is the IUPAC name of 3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea?
The IUPAC name of 3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea (CID 24741614) is 3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea?
The canonical SMILES for 3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea is CN(C)C(=S)NCCCCCCCCCCCCNC(=S)N(C)C.
What is the InChIKey of 3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea?
The InChIKey is YQGXJGSGNGYOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4S2/c1-21(2)17(23)19-15-13-11-9-7-5-6-8-10-12-14-16-20-18(24)22(3)4/h5-16H2,1-4H3,(H,19,23)(H,20,24).
What are the key properties of 3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea?
3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea has a molecular weight of 374.66 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-(dimethylcarbamothioylamino)dodecyl]-1,1-dimethylthiourea is sourced from PubChem (CID 24741614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).