5-methylhept-2-enylthiourea

C9H18N2S — CID 165175595

IUPAC5-methylhept-2-enylthiourea
SMILESCCC(C)CC=CCNC(N)=S
InChIInChI=1S/C9H18N2S/c1-3-8(2)6-4-5-7-11-9(10)12/h4-5,8H,3,6-7H2,1-2H3,(H3,10,11,12)
InChIKeyKCOLDRQIONOHJB-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.81
Rot. Bonds5

About 5-methylhept-2-enylthiourea

5-methylhept-2-enylthiourea (PubChem CID 165175595) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 5-methylhept-2-enylthiourea.

Molecular Properties

Compound Name5-methylhept-2-enylthiourea
PubChem CID165175595
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name5-methylhept-2-enylthiourea
SMILESCCC(C)CC=CCNC(N)=S
InChIInChI=1S/C9H18N2S/c1-3-8(2)6-4-5-7-11-9(10)12/h4-5,8H,3,6-7H2,1-2H3,(H3,10,11,12)
InChIKeyKCOLDRQIONOHJB-UHFFFAOYSA-N
XLogP1.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea
CID 102430047
1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea
CID 21027112
3-Ethylpent-2-enylthiourea
CID 87751961
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylthiourea
CID 88939449
1-(3,7-Dimethylocta-2,6-dienyl)-3-methylthiourea
CID 123622745
[(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea
CID 143969045
Hex-2-enylthiourea
CID 154101068
Tridec-2-enylthiourea
CID 165175584
6-Methylhept-2-enylthiourea
CID 165175586
(4-Methyl-3-propan-2-ylpent-2-enyl)thiourea
CID 165175589
Hept-2-enylthiourea
CID 165175594
Non-2-enylthiourea
CID 165175598

Frequently Asked Questions

What is the IUPAC name of 5-methylhept-2-enylthiourea?
The IUPAC name of 5-methylhept-2-enylthiourea (CID 165175595) is 5-methylhept-2-enylthiourea.
What is the SMILES notation for 5-methylhept-2-enylthiourea?
The canonical SMILES for 5-methylhept-2-enylthiourea is CCC(C)CC=CCNC(N)=S.
What is the InChIKey of 5-methylhept-2-enylthiourea?
The InChIKey is KCOLDRQIONOHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-3-8(2)6-4-5-7-11-9(10)12/h4-5,8H,3,6-7H2,1-2H3,(H3,10,11,12).
What are the key properties of 5-methylhept-2-enylthiourea?
5-methylhept-2-enylthiourea has a molecular weight of 186.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhept-2-enylthiourea is sourced from PubChem (CID 165175595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).