1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea

C13H16N2S — CID 101487294

IUPAC1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea
SMILESS=C(NCC1C=CC=C1)NCC1C=CC=C1
InChIInChI=1S/C13H16N2S/c16-13(14-9-11-5-1-2-6-11)15-10-12-7-3-4-8-12/h1-8,11-12H,9-10H2,(H2,14,15,16)
InChIKeyFQPADUUFZRGCTC-UHFFFAOYSA-N
MW232.35 g/mol
LogP1.93
Rot. Bonds4

About 1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea

1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea (PubChem CID 101487294) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea.

Molecular Properties

Compound Name1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea
PubChem CID101487294
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea
SMILESS=C(NCC1C=CC=C1)NCC1C=CC=C1
InChIInChI=1S/C13H16N2S/c16-13(14-9-11-5-1-2-6-11)15-10-12-7-3-4-8-12/h1-8,11-12H,9-10H2,(H2,14,15,16)
InChIKeyFQPADUUFZRGCTC-UHFFFAOYSA-N
XLogP1.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 51.93
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-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea
CID 59960034
1-Methyl-3-(4-methylhepta-2,4-dienyl)thiourea
CID 123980171
1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea
CID 142873058
[(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea
CID 143969045
1-Cyclopent-3-en-1-yl-3-(2-methylpropyl)thiourea
CID 130622098

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea?
The IUPAC name of 1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea (CID 101487294) is 1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea.
What is the SMILES notation for 1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea?
The canonical SMILES for 1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea is S=C(NCC1C=CC=C1)NCC1C=CC=C1.
What is the InChIKey of 1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea?
The InChIKey is FQPADUUFZRGCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c16-13(14-9-11-5-1-2-6-11)15-10-12-7-3-4-8-12/h1-8,11-12H,9-10H2,(H2,14,15,16).
What are the key properties of 1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea?
1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea has a molecular weight of 232.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea is sourced from PubChem (CID 101487294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).