[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea

C13H14N4S — CID 169359415

IUPAC[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(-c2n[nH]c3c2CCC3)cc1
InChIInChI=1S/C13H14N4S/c14-13(18)15-9-6-4-8(5-7-9)12-10-2-1-3-11(10)16-17-12/h4-7H,1-3H2,(H,16,17)(H3,14,15,18)
InChIKeyCDWZXMCKXUWQDY-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.22
Rot. Bonds2

About [4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea

[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea (PubChem CID 169359415) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is [4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea.

Molecular Properties

Compound Name[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea
PubChem CID169359415
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(-c2n[nH]c3c2CCC3)cc1
InChIInChI=1S/C13H14N4S/c14-13(18)15-9-6-4-8(5-7-9)12-10-2-1-3-11(10)16-17-12/h4-7H,1-3H2,(H,16,17)(H3,14,15,18)
InChIKeyCDWZXMCKXUWQDY-UHFFFAOYSA-N
XLogP2.22
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 [4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea?
The IUPAC name of [4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea (CID 169359415) is [4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea.
What is the SMILES notation for [4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea?
The canonical SMILES for [4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea is NC(=S)Nc1ccc(-c2n[nH]c3c2CCC3)cc1.
What is the InChIKey of [4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea?
The InChIKey is CDWZXMCKXUWQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c14-13(18)15-9-6-4-8(5-7-9)12-10-2-1-3-11(10)16-17-12/h4-7H,1-3H2,(H,16,17)(H3,14,15,18).
What are the key properties of [4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea?
[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea has a molecular weight of 258.35 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)phenyl]thiourea is sourced from PubChem (CID 169359415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).