1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C16H23N4O2S+ — CID 8978926

IUPAC1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)N/N=C1/CCOc2ccccc21
InChIInChI=1S/C16H22N4O2S/c23-16(17-6-7-20-8-11-21-12-9-20)19-18-14-5-10-22-15-4-2-1-3-13(14)15/h1-4H,5-12H2,(H2,17,19,23)/p+1/b18-14-
InChIKeyBPGMPGUQIOOWJG-JXAWBTAJSA-O
MW335.45 g/mol
LogP-0.45
Rot. Bonds4

About 1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8978926) has the molecular formula C16H23N4O2S+ and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8978926
Molecular FormulaC16H23N4O2S+
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)N/N=C1/CCOc2ccccc21
InChIInChI=1S/C16H22N4O2S/c23-16(17-6-7-20-8-11-21-12-9-20)19-18-14-5-10-22-15-4-2-1-3-13(14)15/h1-4H,5-12H2,(H2,17,19,23)/p+1/b18-14-
InChIKeyBPGMPGUQIOOWJG-JXAWBTAJSA-O
XLogP-0.45
TPSA59.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-0.45
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

[(Z)-2,3-dihydrochromen-4-ylideneamino]thiourea
CID 25234557
1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea
CID 8978703
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)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978942
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411326
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-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934242
1-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934244
1-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 7934193
N-[(Z)-2,3-dihydrochromen-4-ylideneamino]cyclohexanecarboxamide
CID 9465772
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934124

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8978926) is 1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is S=C(NCC[NH+]1CCOCC1)N/N=C1/CCOc2ccccc21.
What is the InChIKey of 1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is BPGMPGUQIOOWJG-JXAWBTAJSA-O. The full InChI is InChI=1S/C16H22N4O2S/c23-16(17-6-7-20-8-11-21-12-9-20)19-18-14-5-10-22-15-4-2-1-3-13(14)15/h1-4H,5-12H2,(H2,17,19,23)/p+1/b18-14-.
What are the key properties of 1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 335.45 g/mol, XLogP of -0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8978926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).