1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea

C27H55N5S2 — CID 2825027

IUPAC1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea
SMILESCCCCCCCCCCCC/N=C(\N)NC(=S)NC(=S)NCCCCCCCCCCCC
InChIInChI=1S/C27H55N5S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25(28)31-27(34)32-26(33)30-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H5,28,29,30,31,32,33,34)
InChIKeyVHQQIJLLNKWOST-UHFFFAOYSA-N
MW513.91 g/mol
LogP7.48
Rot. Bonds22

About 1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea

1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea (PubChem CID 2825027) has the molecular formula C27H55N5S2 and a molecular weight of 513.91 g/mol. Its IUPAC name is 1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea.

Molecular Properties

Compound Name1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea
PubChem CID2825027
Molecular FormulaC27H55N5S2
Molecular Weight513.91 g/mol
Exact Mass513.39
IUPAC Name1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea
SMILESCCCCCCCCCCCC/N=C(\N)NC(=S)NC(=S)NCCCCCCCCCCCC
InChIInChI=1S/C27H55N5S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25(28)31-27(34)32-26(33)30-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H5,28,29,30,31,32,33,34)
InChIKeyVHQQIJLLNKWOST-UHFFFAOYSA-N
XLogP7.48
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.91
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025
(N'-hexylcarbamimidoyl)urea
CID 87601330
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
1-ethyl-2-nonylguanidine
CID 111034740
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
1-dodecyl-3-methylthiourea
CID 5151745
1-butyl-3-heptylthiourea
CID 19650868
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032081
1-amino-3-decylthiourea
CID 4614128
1,2,3-trihexylguanidine
CID 173050322

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea?
The IUPAC name of 1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea (CID 2825027) is 1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea.
What is the SMILES notation for 1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea?
The canonical SMILES for 1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea is CCCCCCCCCCCC/N=C(\N)NC(=S)NC(=S)NCCCCCCCCCCCC.
What is the InChIKey of 1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea?
The InChIKey is VHQQIJLLNKWOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N5S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25(28)31-27(34)32-26(33)30-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H5,28,29,30,31,32,33,34).
What are the key properties of 1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea?
1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea has a molecular weight of 513.91 g/mol, XLogP of 7.48, 22 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea is sourced from PubChem (CID 2825027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).