1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C14H20BrN4OS+ — CID 7934124

IUPAC1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)N/N=C\c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN4OS/c15-13-3-1-12(2-4-13)11-17-18-14(21)16-5-6-19-7-9-20-10-8-19/h1-4,11H,5-10H2,(H2,16,18,21)/p+1/b17-11-
InChIKeyURVVMANCTMTLQC-BOPFTXTBSA-O
MW372.31 g/mol
LogP0.16
Rot. Bonds5

About 1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 7934124) has the molecular formula C14H20BrN4OS+ and a molecular weight of 372.31 g/mol. Its IUPAC name is 1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID7934124
Molecular FormulaC14H20BrN4OS+
Molecular Weight372.31 g/mol
Exact Mass371.05
IUPAC Name1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)N/N=C\c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN4OS/c15-13-3-1-12(2-4-13)11-17-18-14(21)16-5-6-19-7-9-20-10-8-19/h1-4,11H,5-10H2,(H2,16,18,21)/p+1/b17-11-
InChIKeyURVVMANCTMTLQC-BOPFTXTBSA-O
XLogP0.16
TPSA50.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 50.16
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-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135852452
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135849463
N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide
CID 3458621
1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934130
1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9392607
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 9411481
1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
CID 5149307
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8002045
N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 7934102
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 9411414
1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934096
1-[(E)-(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6902586

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 7934124) is 1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is S=C(NCC[NH+]1CCOCC1)N/N=C\c1ccc(Br)cc1.
What is the InChIKey of 1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is URVVMANCTMTLQC-BOPFTXTBSA-O. The full InChI is InChI=1S/C14H19BrN4OS/c15-13-3-1-12(2-4-13)11-17-18-14(21)16-5-6-19-7-9-20-10-8-19/h1-4,11H,5-10H2,(H2,16,18,21)/p+1/b17-11-.
What are the key properties of 1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 372.31 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 7934124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).