1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C14H27N4OS+ — CID 7934224

IUPAC1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESC[C@@H]1CCCC/C1=N/NC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C14H26N4OS/c1-12-4-2-3-5-13(12)16-17-14(20)15-6-7-18-8-10-19-11-9-18/h12H,2-11H2,1H3,(H2,15,17,20)/p+1/b16-13-/t12-/m1/s1
InChIKeyMGNLPDWZUYZFPR-CZWGUHTPSA-O
MW299.46 g/mol
LogP-0.07
Rot. Bonds4

About 1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 7934224) has the molecular formula C14H27N4OS+ and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID7934224
Molecular FormulaC14H27N4OS+
Molecular Weight299.46 g/mol
Exact Mass299.19
IUPAC Name1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESC[C@@H]1CCCC/C1=N/NC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C14H26N4OS/c1-12-4-2-3-5-13(12)16-17-14(20)15-6-7-18-8-10-19-11-9-18/h12H,2-11H2,1H3,(H2,15,17,20)/p+1/b16-13-/t12-/m1/s1
InChIKeyMGNLPDWZUYZFPR-CZWGUHTPSA-O
XLogP-0.07
TPSA50.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 5-0.07
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-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 7934224) is 1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is C[C@@H]1CCCC/C1=N/NC(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of 1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is MGNLPDWZUYZFPR-CZWGUHTPSA-O. The full InChI is InChI=1S/C14H26N4OS/c1-12-4-2-3-5-13(12)16-17-14(20)15-6-7-18-8-10-19-11-9-18/h12H,2-11H2,1H3,(H2,15,17,20)/p+1/b16-13-/t12-/m1/s1.
What are the key properties of 1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 299.46 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 7934224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).