1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea

C22H46N4O2S2 — CID 167732095

IUPAC1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea
SMILESCCCCCCNC(=O)NCCCCSSCCCCNC(=O)NCCCCCC
InChIInChI=1S/C22H46N4O2S2/c1-3-5-7-9-15-23-21(27)25-17-11-13-19-29-30-20-14-12-18-26-22(28)24-16-10-8-6-4-2/h3-20H2,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyYCRACQQOBFKMDI-UHFFFAOYSA-N
MW462.77 g/mol
LogP5.69
Rot. Bonds21

About 1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea

1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea (PubChem CID 167732095) has the molecular formula C22H46N4O2S2 and a molecular weight of 462.77 g/mol. Its IUPAC name is 1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea.

Molecular Properties

Compound Name1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea
PubChem CID167732095
Molecular FormulaC22H46N4O2S2
Molecular Weight462.77 g/mol
Exact Mass462.31
IUPAC Name1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea
SMILESCCCCCCNC(=O)NCCCCSSCCCCNC(=O)NCCCCCC
InChIInChI=1S/C22H46N4O2S2/c1-3-5-7-9-15-23-21(27)25-17-11-13-19-29-30-20-14-12-18-26-22(28)24-16-10-8-6-4-2/h3-20H2,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyYCRACQQOBFKMDI-UHFFFAOYSA-N
XLogP5.69
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-octylurea
CID 17269600
1-propyl-3-tridecylurea
CID 10934987
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-octylurea;fluoroboronic acid
CID 19004852
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
1-hexyl-3-hydroxyurea
CID 57210959
1-methyl-3-nonylurea
CID 91937244
1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea
CID 159485021
1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea
CID 10555741
2-(heptylcarbamoylamino)acetic acid
CID 43129060

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea?
The IUPAC name of 1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea (CID 167732095) is 1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea.
What is the SMILES notation for 1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea?
The canonical SMILES for 1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea is CCCCCCNC(=O)NCCCCSSCCCCNC(=O)NCCCCCC.
What is the InChIKey of 1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea?
The InChIKey is YCRACQQOBFKMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N4O2S2/c1-3-5-7-9-15-23-21(27)25-17-11-13-19-29-30-20-14-12-18-26-22(28)24-16-10-8-6-4-2/h3-20H2,1-2H3,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea?
1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea has a molecular weight of 462.77 g/mol, XLogP of 5.69, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea is sourced from PubChem (CID 167732095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).