1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea

C29H24N2O2S2 — CID 19300121

IUPAC1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1cccc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1
InChIInChI=1S/C29H24N2O2S2/c1-33-28-12-5-4-11-26(28)31-29(34)30-22-8-6-9-23(17-22)35-18-27(32)20-13-14-25-21(16-20)15-19-7-2-3-10-24(19)25/h2-14,16-17H,15,18H2,1H3,(H2,30,31,34)
InChIKeySCTHQINBYRMBIT-UHFFFAOYSA-N
MW496.66 g/mol
LogP7.05
Rot. Bonds7

About 1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea

1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 19300121) has the molecular formula C29H24N2O2S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea
PubChem CID19300121
Molecular FormulaC29H24N2O2S2
Molecular Weight496.66 g/mol
Exact Mass496.13
IUPAC Name1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1cccc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1
InChIInChI=1S/C29H24N2O2S2/c1-33-28-12-5-4-11-26(28)31-29(34)30-22-8-6-9-23(17-22)35-18-27(32)20-13-14-25-21(16-20)15-19-7-2-3-10-24(19)25/h2-14,16-17H,15,18H2,1H3,(H2,30,31,34)
InChIKeySCTHQINBYRMBIT-UHFFFAOYSA-N
XLogP7.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18894841
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methylphenyl)acetamide
CID 19316923
1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
CID 19300127
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316911
N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316952
1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19300075
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 19318169
N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19301567
2,6-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18907954
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316128

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea (CID 19300121) is 1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)Nc1cccc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1.
What is the InChIKey of 1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is SCTHQINBYRMBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2S2/c1-33-28-12-5-4-11-26(28)31-29(34)30-22-8-6-9-23(17-22)35-18-27(32)20-13-14-25-21(16-20)15-19-7-2-3-10-24(19)25/h2-14,16-17H,15,18H2,1H3,(H2,30,31,34).
What are the key properties of 1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea?
1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 496.66 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 19300121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).