1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea

C22H46N4S2 — CID 57236125

IUPAC1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea
SMILESCCCCCCNC(=S)N(CCCCCC)N(CCCC)C(=S)NCCCC
InChIInChI=1S/C22H46N4S2/c1-5-9-13-15-18-24-22(28)26(20-16-14-10-6-2)25(19-12-8-4)21(27)23-17-11-7-3/h5-20H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyQGTKQGJRJBDHQN-UHFFFAOYSA-N
MW430.77 g/mol
LogP6.02
Rot. Bonds16

About 1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea

1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea (PubChem CID 57236125) has the molecular formula C22H46N4S2 and a molecular weight of 430.77 g/mol. Its IUPAC name is 1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea.

Molecular Properties

Compound Name1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea
PubChem CID57236125
Molecular FormulaC22H46N4S2
Molecular Weight430.77 g/mol
Exact Mass430.32
IUPAC Name1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea
SMILESCCCCCCNC(=S)N(CCCCCC)N(CCCC)C(=S)NCCCC
InChIInChI=1S/C22H46N4S2/c1-5-9-13-15-18-24-22(28)26(20-16-14-10-6-2)25(19-12-8-4)21(27)23-17-11-7-3/h5-20H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyQGTKQGJRJBDHQN-UHFFFAOYSA-N
XLogP6.02
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea?
The IUPAC name of 1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea (CID 57236125) is 1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea.
What is the SMILES notation for 1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea?
The canonical SMILES for 1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea is CCCCCCNC(=S)N(CCCCCC)N(CCCC)C(=S)NCCCC.
What is the InChIKey of 1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea?
The InChIKey is QGTKQGJRJBDHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N4S2/c1-5-9-13-15-18-24-22(28)26(20-16-14-10-6-2)25(19-12-8-4)21(27)23-17-11-7-3/h5-20H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea?
1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea has a molecular weight of 430.77 g/mol, XLogP of 6.02, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-1-[hexyl(hexylcarbamothioyl)amino]thiourea is sourced from PubChem (CID 57236125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).