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

C14H27N4OS+ — CID 7934242

IUPAC1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESC[C@@H]1CCC/C(=N/NC(=S)NCC[NH+]2CCOCC2)C1
InChIInChI=1S/C14H26N4OS/c1-12-3-2-4-13(11-12)16-17-14(20)15-5-6-18-7-9-19-10-8-18/h12H,2-11H2,1H3,(H2,15,17,20)/p+1/b16-13-/t12-/m1/s1
InChIKeyNEQSVXGMVYPFJZ-CZWGUHTPSA-O
MW299.46 g/mol
LogP-0.07
Rot. Bonds4

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

1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 7934242) has the molecular formula C14H27N4OS+ and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID7934242
Molecular FormulaC14H27N4OS+
Molecular Weight299.46 g/mol
Exact Mass299.19
IUPAC Name1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESC[C@@H]1CCC/C(=N/NC(=S)NCC[NH+]2CCOCC2)C1
InChIInChI=1S/C14H26N4OS/c1-12-3-2-4-13(11-12)16-17-14(20)15-5-6-18-7-9-19-10-8-18/h12H,2-11H2,1H3,(H2,15,17,20)/p+1/b16-13-/t12-/m1/s1
InChIKeyNEQSVXGMVYPFJZ-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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Related Compounds

1-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934244
1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411326
1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea
CID 4136086
1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689852
1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978926
N-[(E)-(3-methylcyclohexylidene)amino]acetamide
CID 6385889
N,N'-bis[(Z)-[(3R)-3-methylcyclohexylidene]amino]oxamide
CID 40543084
1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9392607
[(E)-(3-methylcyclohexylidene)amino]urea
CID 5357776
1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978942
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934124
1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea
CID 6271679

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 7934242) is 1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is C[C@@H]1CCC/C(=N/NC(=S)NCC[NH+]2CCOCC2)C1.
What is the InChIKey of 1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is NEQSVXGMVYPFJZ-CZWGUHTPSA-O. The full InChI is InChI=1S/C14H26N4OS/c1-12-3-2-4-13(11-12)16-17-14(20)15-5-6-18-7-9-19-10-8-18/h12H,2-11H2,1H3,(H2,15,17,20)/p+1/b16-13-/t12-/m1/s1.
What are the key properties of 1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(Z)-[(3R)-3-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)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 7934242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).