1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C16H25N4O2S+ — CID 9392607

IUPAC1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESC[C@H]1C[C@H]1c1ccc(/C=N\NC(=S)NCC[NH+]2CCOCC2)o1
InChIInChI=1S/C16H24N4O2S/c1-12-10-14(12)15-3-2-13(22-15)11-18-19-16(23)17-4-5-20-6-8-21-9-7-20/h2-3,11-12,14H,4-10H2,1H3,(H2,17,19,23)/p+1/b18-11-/t12-,14+/m0/s1
InChIKeyLNTQZDLJDQDRBT-WGFSPCAYSA-O
MW337.47 g/mol
LogP0.12
Rot. Bonds6

About 1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 9392607) has the molecular formula C16H25N4O2S+ and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID9392607
Molecular FormulaC16H25N4O2S+
Molecular Weight337.47 g/mol
Exact Mass337.17
IUPAC Name1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESC[C@H]1C[C@H]1c1ccc(/C=N\NC(=S)NCC[NH+]2CCOCC2)o1
InChIInChI=1S/C16H24N4O2S/c1-12-10-14(12)15-3-2-13(22-15)11-18-19-16(23)17-4-5-20-6-8-21-9-7-20/h2-3,11-12,14H,4-10H2,1H3,(H2,17,19,23)/p+1/b18-11-/t12-,14+/m0/s1
InChIKeyLNTQZDLJDQDRBT-WGFSPCAYSA-O
XLogP0.12
TPSA63.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 50.12
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-ethyl-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392217
1-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
CID 9392340
1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392472
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934124
methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate
CID 11940944
1-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9392690
1-(furan-2-ylmethyl)-3-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9396679
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9393747
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135852452
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-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135849463

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 9392607) is 1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is C[C@H]1C[C@H]1c1ccc(/C=N\NC(=S)NCC[NH+]2CCOCC2)o1.
What is the InChIKey of 1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is LNTQZDLJDQDRBT-WGFSPCAYSA-O. The full InChI is InChI=1S/C16H24N4O2S/c1-12-10-14(12)15-3-2-13(22-15)11-18-19-16(23)17-4-5-20-6-8-21-9-7-20/h2-3,11-12,14H,4-10H2,1H3,(H2,17,19,23)/p+1/b18-11-/t12-,14+/m0/s1.
What are the key properties of 1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 337.47 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 9392607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).