1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea

C26H44N4S2 — CID 137436413

IUPAC1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea
SMILESC=C1CCCC(CC)(NC(=S)NCCCCCNC(=S)NC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C26H44N4S2/c1-3-25(9-7-8-19(2)15-25)29-23(31)27-10-5-4-6-11-28-24(32)30-26-16-20-12-21(17-26)14-22(13-20)18-26/h20-22H,2-18H2,1H3,(H2,27,29,31)(H2,28,30,32)
InChIKeyBHMALKBYSBLESN-UHFFFAOYSA-N
MW476.80 g/mol
LogP5.33
Rot. Bonds9

About 1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea

1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea (PubChem CID 137436413) has the molecular formula C26H44N4S2 and a molecular weight of 476.80 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea
PubChem CID137436413
Molecular FormulaC26H44N4S2
Molecular Weight476.80 g/mol
Exact Mass476.30
IUPAC Name1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea
SMILESC=C1CCCC(CC)(NC(=S)NCCCCCNC(=S)NC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C26H44N4S2/c1-3-25(9-7-8-19(2)15-25)29-23(31)27-10-5-4-6-11-28-24(32)30-26-16-20-12-21(17-26)14-22(13-20)18-26/h20-22H,2-18H2,1H3,(H2,27,29,31)(H2,28,30,32)
InChIKeyBHMALKBYSBLESN-UHFFFAOYSA-N
XLogP5.33
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea (CID 137436413) is 1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea is C=C1CCCC(CC)(NC(=S)NCCCCCNC(=S)NC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea?
The InChIKey is BHMALKBYSBLESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4S2/c1-3-25(9-7-8-19(2)15-25)29-23(31)27-10-5-4-6-11-28-24(32)30-26-16-20-12-21(17-26)14-22(13-20)18-26/h20-22H,2-18H2,1H3,(H2,27,29,31)(H2,28,30,32).
What are the key properties of 1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea?
1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea has a molecular weight of 476.80 g/mol, XLogP of 5.33, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea is sourced from PubChem (CID 137436413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).