1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C17H33N4OS+ — CID 7934198

IUPAC1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC(C)(C)C1CCC(=NNC(=S)NCC[NH+]2CCOCC2)CC1
InChIInChI=1S/C17H32N4OS/c1-17(2,3)14-4-6-15(7-5-14)19-20-16(23)18-8-9-21-10-12-22-13-11-21/h14H,4-13H2,1-3H3,(H2,18,20,23)/p+1/b19-15-
InChIKeyAJUXICCWJAQRJK-CYVLTUHYSA-O
MW341.55 g/mol
LogP0.96
Rot. Bonds4

About 1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 7934198) has the molecular formula C17H33N4OS+ and a molecular weight of 341.55 g/mol. Its IUPAC name is 1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID7934198
Molecular FormulaC17H33N4OS+
Molecular Weight341.55 g/mol
Exact Mass341.24
IUPAC Name1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC(C)(C)C1CCC(=NNC(=S)NCC[NH+]2CCOCC2)CC1
InChIInChI=1S/C17H32N4OS/c1-17(2,3)14-4-6-15(7-5-14)19-20-16(23)18-8-9-21-10-12-22-13-11-21/h14H,4-13H2,1-3H3,(H2,18,20,23)/p+1/b19-15-
InChIKeyAJUXICCWJAQRJK-CYVLTUHYSA-O
XLogP0.96
TPSA50.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.55
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 7934198) is 1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is CC(C)(C)C1CCC(=NNC(=S)NCC[NH+]2CCOCC2)CC1.
What is the InChIKey of 1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is AJUXICCWJAQRJK-CYVLTUHYSA-O. The full InChI is InChI=1S/C17H32N4OS/c1-17(2,3)14-4-6-15(7-5-14)19-20-16(23)18-8-9-21-10-12-22-13-11-21/h14H,4-13H2,1-3H3,(H2,18,20,23)/p+1/b19-15-.
What are the key properties of 1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 341.55 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 7934198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).