[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea

C9H14N2S — CID 174808647

IUPAC[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea
SMILESCC[C@@]1(NC(N)=S)C=CC=CC1
InChIInChI=1S/C9H14N2S/c1-2-9(11-8(10)12)6-4-3-5-7-9/h3-6H,2,7H2,1H3,(H3,10,11,12)/t9-/m1/s1
InChIKeyBTSABAMFYFFPOF-SECBINFHSA-N
MW182.29 g/mol
LogP1.48
Rot. Bonds2

About [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea

[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea (PubChem CID 174808647) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea.

Molecular Properties

Compound Name[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea
PubChem CID174808647
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea
SMILESCC[C@@]1(NC(N)=S)C=CC=CC1
InChIInChI=1S/C9H14N2S/c1-2-9(11-8(10)12)6-4-3-5-7-9/h3-6H,2,7H2,1H3,(H3,10,11,12)/t9-/m1/s1
InChIKeyBTSABAMFYFFPOF-SECBINFHSA-N
XLogP1.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea?
The IUPAC name of [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea (CID 174808647) is [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea.
What is the SMILES notation for [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea?
The canonical SMILES for [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea is CC[C@@]1(NC(N)=S)C=CC=CC1.
What is the InChIKey of [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea?
The InChIKey is BTSABAMFYFFPOF-SECBINFHSA-N. The full InChI is InChI=1S/C9H14N2S/c1-2-9(11-8(10)12)6-4-3-5-7-9/h3-6H,2,7H2,1H3,(H3,10,11,12)/t9-/m1/s1.
What are the key properties of [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea?
[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea has a molecular weight of 182.29 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]thiourea is sourced from PubChem (CID 174808647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).