1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea

C21H36N4S2 — CID 5127914

IUPAC1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea
SMILESC=CCNC(=S)NC1CCC(CC2CCC(NC(=S)NCC=C)CC2)CC1
InChIInChI=1S/C21H36N4S2/c1-3-13-22-20(26)24-18-9-5-16(6-10-18)15-17-7-11-19(12-8-17)25-21(27)23-14-4-2/h3-4,16-19H,1-2,5-15H2,(H2,22,24,26)(H2,23,25,27)
InChIKeyPIRAWYOMJLKERI-UHFFFAOYSA-N
MW408.68 g/mol
LogP3.79
Rot. Bonds8

About 1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea

1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea (PubChem CID 5127914) has the molecular formula C21H36N4S2 and a molecular weight of 408.68 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea
PubChem CID5127914
Molecular FormulaC21H36N4S2
Molecular Weight408.68 g/mol
Exact Mass408.24
IUPAC Name1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea
SMILESC=CCNC(=S)NC1CCC(CC2CCC(NC(=S)NCC=C)CC2)CC1
InChIInChI=1S/C21H36N4S2/c1-3-13-22-20(26)24-18-9-5-16(6-10-18)15-17-7-11-19(12-8-17)25-21(27)23-14-4-2/h3-4,16-19H,1-2,5-15H2,(H2,22,24,26)(H2,23,25,27)
InChIKeyPIRAWYOMJLKERI-UHFFFAOYSA-N
XLogP3.79
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.68
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea (CID 5127914) is 1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea is C=CCNC(=S)NC1CCC(CC2CCC(NC(=S)NCC=C)CC2)CC1.
What is the InChIKey of 1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea?
The InChIKey is PIRAWYOMJLKERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4S2/c1-3-13-22-20(26)24-18-9-5-16(6-10-18)15-17-7-11-19(12-8-17)25-21(27)23-14-4-2/h3-4,16-19H,1-2,5-15H2,(H2,22,24,26)(H2,23,25,27).
What are the key properties of 1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea?
1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea has a molecular weight of 408.68 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[4-[[4-(prop-2-enylcarbamothioylamino)cyclohexyl]methyl]cyclohexyl]thiourea is sourced from PubChem (CID 5127914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).