1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C18H32N5OS+ — CID 7934096

IUPAC1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCc1cc(/C=N\NC(=S)NCC[NH+]2CCOCC2)c(C)n1CC(C)C
InChIInChI=1S/C18H31N5OS/c1-14(2)13-23-15(3)11-17(16(23)4)12-20-21-18(25)19-5-6-22-7-9-24-10-8-22/h11-12,14H,5-10,13H2,1-4H3,(H2,19,21,25)/p+1/b20-12-
InChIKeyWVWYGPOPQMTGKX-NDENLUEZSA-O
MW366.56 g/mol
LogP0.47
Rot. Bonds7

About 1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 7934096) has the molecular formula C18H32N5OS+ and a molecular weight of 366.56 g/mol. Its IUPAC name is 1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID7934096
Molecular FormulaC18H32N5OS+
Molecular Weight366.56 g/mol
Exact Mass366.23
IUPAC Name1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCc1cc(/C=N\NC(=S)NCC[NH+]2CCOCC2)c(C)n1CC(C)C
InChIInChI=1S/C18H31N5OS/c1-14(2)13-23-15(3)11-17(16(23)4)12-20-21-18(25)19-5-6-22-7-9-24-10-8-22/h11-12,14H,5-10,13H2,1-4H3,(H2,19,21,25)/p+1/b20-12-
InChIKeyWVWYGPOPQMTGKX-NDENLUEZSA-O
XLogP0.47
TPSA55.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.56
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934130
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8002045
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135852452
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934124
1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978942
1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9392607
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135849463
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6908735
1-(2-morpholin-4-ium-4-ylethyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 8538603
1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9147193
N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 7934102
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8678796

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 7934096) is 1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is Cc1cc(/C=N\NC(=S)NCC[NH+]2CCOCC2)c(C)n1CC(C)C.
What is the InChIKey of 1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is WVWYGPOPQMTGKX-NDENLUEZSA-O. The full InChI is InChI=1S/C18H31N5OS/c1-14(2)13-23-15(3)11-17(16(23)4)12-20-21-18(25)19-5-6-22-7-9-24-10-8-22/h11-12,14H,5-10,13H2,1-4H3,(H2,19,21,25)/p+1/b20-12-.
What are the key properties of 1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 366.56 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 7934096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).