1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea

C11H20N2S — CID 90889667

IUPAC1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea
SMILESC=C(C=CC)CC(C)CNC(=S)NC
InChIInChI=1S/C11H20N2S/c1-5-6-9(2)7-10(3)8-13-11(14)12-4/h5-6,10H,2,7-8H2,1,3-4H3,(H2,12,13,14)
InChIKeyVFVTZKGLHHPPGE-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.24
Rot. Bonds5

About 1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea

1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea (PubChem CID 90889667) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea
PubChem CID90889667
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea
SMILESC=C(C=CC)CC(C)CNC(=S)NC
InChIInChI=1S/C11H20N2S/c1-5-6-9(2)7-10(3)8-13-11(14)12-4/h5-6,10H,2,7-8H2,1,3-4H3,(H2,12,13,14)
InChIKeyVFVTZKGLHHPPGE-UHFFFAOYSA-N
XLogP2.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea
CID 90923956
1-[2-(Cyclohexen-1-yl)ethyl]-3-(2-methylpropyl)thiourea
CID 4564694
4-[[2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 23549524
4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione
CID 71190867
(5-Ethylcyclohexa-2,4-dien-1-yl)methylthiourea
CID 88050966
1-Methyl-3-(5-propylcyclohexa-1,3-dien-1-yl)thiourea
CID 89295056
1-(Cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea
CID 89386206
2-Cyclohex-2-en-1-ylethylthiourea
CID 89778547
(5E,6Z)-4-amino-5-ethylidene-N,2-dimethylnona-6,8-dienethioamide
CID 132171988
1-Ethyl-3-[(3-methylcyclohex-2-en-1-yl)methyl]thiourea
CID 142165440
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
CID 142310400
1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea
CID 142317447

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea?
The IUPAC name of 1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea (CID 90889667) is 1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea.
What is the SMILES notation for 1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea?
The canonical SMILES for 1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea is C=C(C=CC)CC(C)CNC(=S)NC.
What is the InChIKey of 1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea?
The InChIKey is VFVTZKGLHHPPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-5-6-9(2)7-10(3)8-13-11(14)12-4/h5-6,10H,2,7-8H2,1,3-4H3,(H2,12,13,14).
What are the key properties of 1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea?
1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea has a molecular weight of 212.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea is sourced from PubChem (CID 90889667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).