ethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea

C19H33N3S — CID 143400937

IUPACethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea
SMILESCC.CCC(/C=N/NC(=S)NC1=CC(C)C=CC=C1)CC(C)C
InChIInChI=1S/C17H27N3S.C2H6/c1-5-15(10-13(2)3)12-18-20-17(21)19-16-9-7-6-8-14(4)11-16;1-2/h6-9,11-15H,5,10H2,1-4H3,(H2,19,20,21);1-2H3/b18-12+;
InChIKeyPPGWENVEURJMCX-XMMWENQYSA-N
MW335.56 g/mol
LogP5.18
Rot. Bonds6

About ethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea

ethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea (PubChem CID 143400937) has the molecular formula C19H33N3S and a molecular weight of 335.56 g/mol. Its IUPAC name is ethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea.

Molecular Properties

Compound Nameethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea
PubChem CID143400937
Molecular FormulaC19H33N3S
Molecular Weight335.56 g/mol
Exact Mass335.24
IUPAC Nameethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea
SMILESCC.CCC(/C=N/NC(=S)NC1=CC(C)C=CC=C1)CC(C)C
InChIInChI=1S/C17H27N3S.C2H6/c1-5-15(10-13(2)3)12-18-20-17(21)19-16-9-7-6-8-14(4)11-16;1-2/h6-9,11-15H,5,10H2,1-4H3,(H2,19,20,21);1-2H3/b18-12+;
InChIKeyPPGWENVEURJMCX-XMMWENQYSA-N
XLogP5.18
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.56
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-2-aminopropylideneamino]-3-phenylthiourea
CID 58684536
(3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea
CID 143564671
1-[(E)-[(1Z)-3-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)-1-[(4-fluorophenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-fluorophenyl)thiourea
CID 25159679
1-(cyclooctatetraenyl)-3-methylthiourea
CID 145414644
1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea
CID 3676842
1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea
CID 110508390
ethane;5-methylcyclopenta-1,3-diene
CID 91295870
1-(4-chlorophenyl)-3-pentan-3-ylthiourea
CID 8669297
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
(2,3,3-triethylpentylideneamino)thiourea
CID 121266890
[(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea
CID 156583223
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea?
The IUPAC name of ethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea (CID 143400937) is ethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea.
What is the SMILES notation for ethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea?
The canonical SMILES for ethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea is CC.CCC(/C=N/NC(=S)NC1=CC(C)C=CC=C1)CC(C)C.
What is the InChIKey of ethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea?
The InChIKey is PPGWENVEURJMCX-XMMWENQYSA-N. The full InChI is InChI=1S/C17H27N3S.C2H6/c1-5-15(10-13(2)3)12-18-20-17(21)19-16-9-7-6-8-14(4)11-16;1-2/h6-9,11-15H,5,10H2,1-4H3,(H2,19,20,21);1-2H3/b18-12+;.
What are the key properties of ethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea?
ethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea has a molecular weight of 335.56 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(E)-(2-ethyl-4-methylpentylidene)amino]-3-(3-methylcyclohepta-1,4,6-trien-1-yl)thiourea is sourced from PubChem (CID 143400937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).