1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea

C17H17N3OS — CID 5464915

IUPAC1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea
SMILESCNC(=S)N/N=C1\CC(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C17H17N3OS/c1-18-17(22)20-19-14-11-16(12-7-3-2-4-8-12)21-15-10-6-5-9-13(14)15/h2-10,16H,11H2,1H3,(H2,18,20,22)/b19-14+
InChIKeyDFCSYAVULDGMRQ-XMHGGMMESA-N
MW311.41 g/mol
LogP3.01
Rot. Bonds2

About 1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea

1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea (PubChem CID 5464915) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea
PubChem CID5464915
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea
SMILESCNC(=S)N/N=C1\CC(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C17H17N3OS/c1-18-17(22)20-19-14-11-16(12-7-3-2-4-8-12)21-15-10-6-5-9-13(14)15/h2-10,16H,11H2,1H3,(H2,18,20,22)/b19-14+
InChIKeyDFCSYAVULDGMRQ-XMHGGMMESA-N
XLogP3.01
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
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

(2E)-2-[2-(2-phenoxyethoxy)benzylidene]-N-(prop-2-en-1-yl)hydrazinecarbothioamide
CID 9555040
2-(6-fluoro-3,4-dihydro-2H-chromen-4-yliden)hydrazine-1-carbothioamide
CID 9580663
(2E)-2-{3-[(2-fluorobenzyl)oxy]benzylidene}-N-methylhydrazinecarbothioamide
CID 5349967
(e)-2-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethylidene)-N-methylhydrazine-1-carbothioamide
CID 9688881
2-methyl-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]propan-2-amine;hydrochloride
CID 16240205
[(Z)-[(E)-1-phenyl-3-(4-phenylmethoxyphenyl)prop-2-enylidene]amino]thiourea
CID 54768953
[(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea
CID 118728259
[(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea
CID 118728261
[(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea
CID 118729936
1-Benzyl-3-[(E)-1-(2-methoxyphenyl)ethylideneamino]thiourea
CID 9651203
(2E)-N-ethyl-2-{4-[2-(2-methylphenoxy)ethoxy]benzylidene}hydrazinecarbothioamide
CID 5344421
1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 5349746

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea (CID 5464915) is 1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea is CNC(=S)N/N=C1\CC(c2ccccc2)Oc2ccccc21.
What is the InChIKey of 1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea?
The InChIKey is DFCSYAVULDGMRQ-XMHGGMMESA-N. The full InChI is InChI=1S/C17H17N3OS/c1-18-17(22)20-19-14-11-16(12-7-3-2-4-8-12)21-15-10-6-5-9-13(14)15/h2-10,16H,11H2,1H3,(H2,18,20,22)/b19-14+.
What are the key properties of 1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea?
1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea has a molecular weight of 311.41 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 5464915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).