(3-methylidenecyclohexa-1,5-dien-1-yl)thiourea

C8H10N2S — CID 57160471

IUPAC(3-methylidenecyclohexa-1,5-dien-1-yl)thiourea
SMILESC=C1C=C(NC(N)=S)C=CC1
InChIInChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2,4-5H,1,3H2,(H3,9,10,11)
InChIKeyASMRUSZIVZFUGJ-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.22
Rot. Bonds1

About (3-methylidenecyclohexa-1,5-dien-1-yl)thiourea

(3-methylidenecyclohexa-1,5-dien-1-yl)thiourea (PubChem CID 57160471) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is (3-methylidenecyclohexa-1,5-dien-1-yl)thiourea.

Molecular Properties

Compound Name(3-methylidenecyclohexa-1,5-dien-1-yl)thiourea
PubChem CID57160471
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name(3-methylidenecyclohexa-1,5-dien-1-yl)thiourea
SMILESC=C1C=C(NC(N)=S)C=CC1
InChIInChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2,4-5H,1,3H2,(H3,9,10,11)
InChIKeyASMRUSZIVZFUGJ-UHFFFAOYSA-N
XLogP1.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Amino-3-mercaptoisoquinoline
CID 86277548
N-methyl-N'-(4-methylene-1,5-cyclohexadien-1-yl)thiourea
CID 7315541
3-methylidene-2H-isoquinolin-1-amine
CID 87550236
(4-Aminocyclohexa-1,3-dien-1-yl)thiourea
CID 88050931
[6-(Oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea
CID 88832427
Cyclohexa-1,3-dien-1-ylthiourea
CID 90399668
(2-Ethylcyclohepta-1,4,6-trien-1-yl)thiourea
CID 123751591
Cyclohepta-1,4,6-trien-1-ylthiourea
CID 123833142
[(2Z,4E)-hepta-2,4-dien-4-yl]thiourea
CID 126561208
[(3E,5Z)-5-methylocta-3,5-dien-4-yl]thiourea
CID 130193513
[(2E,4Z)-hepta-2,4-dien-3-yl]thiourea
CID 138511684
(1,4-Dimethylcyclohexa-2,4-dien-1-yl)thiourea
CID 141395156

Frequently Asked Questions

What is the IUPAC name of (3-methylidenecyclohexa-1,5-dien-1-yl)thiourea?
The IUPAC name of (3-methylidenecyclohexa-1,5-dien-1-yl)thiourea (CID 57160471) is (3-methylidenecyclohexa-1,5-dien-1-yl)thiourea.
What is the SMILES notation for (3-methylidenecyclohexa-1,5-dien-1-yl)thiourea?
The canonical SMILES for (3-methylidenecyclohexa-1,5-dien-1-yl)thiourea is C=C1C=C(NC(N)=S)C=CC1.
What is the InChIKey of (3-methylidenecyclohexa-1,5-dien-1-yl)thiourea?
The InChIKey is ASMRUSZIVZFUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2,4-5H,1,3H2,(H3,9,10,11).
What are the key properties of (3-methylidenecyclohexa-1,5-dien-1-yl)thiourea?
(3-methylidenecyclohexa-1,5-dien-1-yl)thiourea has a molecular weight of 166.25 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylidenecyclohexa-1,5-dien-1-yl)thiourea is sourced from PubChem (CID 57160471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).