1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C18H29N4OS+ — CID 8978942

IUPAC1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC(C)C/C(=N/NC(=S)NCC[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C18H28N4OS/c1-15(2)14-17(16-6-4-3-5-7-16)20-21-18(24)19-8-9-22-10-12-23-13-11-22/h3-7,15H,8-14H2,1-2H3,(H2,19,21,24)/p+1/b20-17-
InChIKeyJKJNIRBJOQEGAG-JZJYNLBNSA-O
MW349.52 g/mol
LogP0.82
Rot. Bonds7

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

1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8978942) has the molecular formula C18H29N4OS+ and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8978942
Molecular FormulaC18H29N4OS+
Molecular Weight349.52 g/mol
Exact Mass349.21
IUPAC Name1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC(C)C/C(=N/NC(=S)NCC[NH+]1CCOCC1)c1ccccc1
InChIInChI=1S/C18H28N4OS/c1-15(2)14-17(16-6-4-3-5-7-16)20-21-18(24)19-8-9-22-10-12-23-13-11-22/h3-7,15H,8-14H2,1-2H3,(H2,19,21,24)/p+1/b20-17-
InChIKeyJKJNIRBJOQEGAG-JZJYNLBNSA-O
XLogP0.82
TPSA50.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 50.82
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-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea
CID 9216820
1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
CID 7612843
1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411301
1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934238
1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
CID 8981711
1-(2-morpholin-4-ium-4-ylethyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8724817
1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934096
2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide
CID 7349244
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-(2-morpholin-4-ium-4-ylethyl)-3,3-diphenylpropanamide
CID 6919320
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8978942) is 1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is CC(C)C/C(=N/NC(=S)NCC[NH+]1CCOCC1)c1ccccc1.
What is the InChIKey of 1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is JKJNIRBJOQEGAG-JZJYNLBNSA-O. The full InChI is InChI=1S/C18H28N4OS/c1-15(2)14-17(16-6-4-3-5-7-16)20-21-18(24)19-8-9-22-10-12-23-13-11-22/h3-7,15H,8-14H2,1-2H3,(H2,19,21,24)/p+1/b20-17-.
What are the key properties of 1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 349.52 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8978942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).