1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea

C25H30N6O2S2 — CID 91238551

IUPAC1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea
SMILESO=C(N=S)Nc1ccccc1OCCCCCCCCNC(=S)Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H30N6O2S2/c32-24(30-35)29-22-10-5-6-11-23(22)33-19-8-4-2-1-3-7-16-26-25(34)28-20-12-14-21(15-13-20)31-18-9-17-27-31/h5-6,9-15,17-18H,1-4,7-8,16,19H2,(H,29,32)(H2,26,28,34)
InChIKeyNHHBNVRGPLFTBR-UHFFFAOYSA-N
MW510.69 g/mol
LogP5.84
Rot. Bonds13

About 1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea

1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea (PubChem CID 91238551) has the molecular formula C25H30N6O2S2 and a molecular weight of 510.69 g/mol. Its IUPAC name is 1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea.

Molecular Properties

Compound Name1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea
PubChem CID91238551
Molecular FormulaC25H30N6O2S2
Molecular Weight510.69 g/mol
Exact Mass510.19
IUPAC Name1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea
SMILESO=C(N=S)Nc1ccccc1OCCCCCCCCNC(=S)Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H30N6O2S2/c32-24(30-35)29-22-10-5-6-11-23(22)33-19-8-4-2-1-3-7-16-26-25(34)28-20-12-14-21(15-13-20)31-18-9-17-27-31/h5-6,9-15,17-18H,1-4,7-8,16,19H2,(H,29,32)(H2,26,28,34)
InChIKeyNHHBNVRGPLFTBR-UHFFFAOYSA-N
XLogP5.84
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea
CID 91033906
1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea
CID 90767074
3-(2-fluorophenoxy)-N-(4-pyrazol-1-ylphenyl)propanamide
CID 78866618
1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea
CID 90834146
4-phenoxy-N-(4-pyrazol-1-ylphenyl)butanamide
CID 31907161
1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea
CID 23296337
2-(4-fluorophenoxy)-N-(4-pyrazol-1-ylphenyl)acetamide
CID 38416896
1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
CID 17283784
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104

Frequently Asked Questions

What is the IUPAC name of 1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea?
The IUPAC name of 1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea (CID 91238551) is 1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea.
What is the SMILES notation for 1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea?
The canonical SMILES for 1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea is O=C(N=S)Nc1ccccc1OCCCCCCCCNC(=S)Nc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea?
The InChIKey is NHHBNVRGPLFTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S2/c32-24(30-35)29-22-10-5-6-11-23(22)33-19-8-4-2-1-3-7-16-26-25(34)28-20-12-14-21(15-13-20)31-18-9-17-27-31/h5-6,9-15,17-18H,1-4,7-8,16,19H2,(H,29,32)(H2,26,28,34).
What are the key properties of 1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea?
1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea has a molecular weight of 510.69 g/mol, XLogP of 5.84, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea is sourced from PubChem (CID 91238551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).