1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea

C20H20N2OS — CID 134396545

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea
SMILESS=C(NCC1=CCCC=C1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C20H20N2OS/c24-20(21-15-16-9-3-1-4-10-16)22-18-13-7-8-14-19(18)23-17-11-5-2-6-12-17/h2-3,5-14H,1,4,15H2,(H2,21,22,24)
InChIKeyCDPBABADDWHSQH-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.04
Rot. Bonds5

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea

1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea (PubChem CID 134396545) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea
PubChem CID134396545
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea
SMILESS=C(NCC1=CCCC=C1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C20H20N2OS/c24-20(21-15-16-9-3-1-4-10-16)22-18-13-7-8-14-19(18)23-17-11-5-2-6-12-17/h2-3,5-14H,1,4,15H2,(H2,21,22,24)
InChIKeyCDPBABADDWHSQH-UHFFFAOYSA-N
XLogP5.04
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17300035
1-cyclopentyl-3-(2-phenoxyphenyl)thiourea
CID 971568
1-[2-(4-ethoxyphenoxy)phenyl]-3-ethylthiourea
CID 2084266
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea
CID 84820048
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea
CID 143503970
N-(2-phenoxyphenyl)-2-phenylacetamide
CID 1121260
2-[(2-phenoxyanilino)methyl]phenol
CID 43823583
1-[2-(4-ethoxyphenoxy)phenyl]-3-prop-2-enylthiourea
CID 8660601
1-[4-(difluoromethoxy)phenyl]-3-(2-phenoxyphenyl)thiourea
CID 7941483
1-(5-chloro-2-phenoxyphenyl)-3-(furan-2-ylmethyl)thiourea
CID 17312760
2-(cyclopropylamino)-N-(2-phenoxyphenyl)acetamide
CID 60647217
1-cyclopropyl-3-[2-(4-ethoxyphenoxy)phenyl]thiourea
CID 7944422

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea (CID 134396545) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea is S=C(NCC1=CCCC=C1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea?
The InChIKey is CDPBABADDWHSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c24-20(21-15-16-9-3-1-4-10-16)22-18-13-7-8-14-19(18)23-17-11-5-2-6-12-17/h2-3,5-14H,1,4,15H2,(H2,21,22,24).
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea?
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea has a molecular weight of 336.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(2-phenoxyphenyl)thiourea is sourced from PubChem (CID 134396545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).