[1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea

C10H16N4S2 — CID 173132891

IUPAC[1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea
SMILESCC(NC(N)=S)(NC(N)=S)C1=CCCC=C1
InChIInChI=1S/C10H16N4S2/c1-10(13-8(11)15,14-9(12)16)7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H3,11,13,15)(H3,12,14,16)
InChIKeyBPZCMODUHHKNIT-UHFFFAOYSA-N
MW256.40 g/mol
LogP0.65
Rot. Bonds3

About [1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea

[1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea (PubChem CID 173132891) has the molecular formula C10H16N4S2 and a molecular weight of 256.40 g/mol. Its IUPAC name is [1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea.

Molecular Properties

Compound Name[1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea
PubChem CID173132891
Molecular FormulaC10H16N4S2
Molecular Weight256.40 g/mol
Exact Mass256.08
IUPAC Name[1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea
SMILESCC(NC(N)=S)(NC(N)=S)C1=CCCC=C1
InChIInChI=1S/C10H16N4S2/c1-10(13-8(11)15,14-9(12)16)7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H3,11,13,15)(H3,12,14,16)
InChIKeyBPZCMODUHHKNIT-UHFFFAOYSA-N
XLogP0.65
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea?
The IUPAC name of [1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea (CID 173132891) is [1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea.
What is the SMILES notation for [1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea?
The canonical SMILES for [1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea is CC(NC(N)=S)(NC(N)=S)C1=CCCC=C1.
What is the InChIKey of [1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea?
The InChIKey is BPZCMODUHHKNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S2/c1-10(13-8(11)15,14-9(12)16)7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H3,11,13,15)(H3,12,14,16).
What are the key properties of [1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea?
[1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea has a molecular weight of 256.40 g/mol, XLogP of 0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamothioylamino)-1-cyclohexa-1,5-dien-1-ylethyl]thiourea is sourced from PubChem (CID 173132891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).