1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea

C19H19ClN2O2S2 — CID 8790421

IUPAC1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C19H19ClN2O2S2/c1-14-17(20)8-5-9-18(14)21-19(25)22(12-15-6-3-2-4-7-15)16-10-11-26(23,24)13-16/h2-11,16H,12-13H2,1H3,(H,21,25)/t16-/m0/s1
InChIKeyVTDNJEPFMZAOOU-INIZCTEOSA-N
MW406.96 g/mol
LogP4.16
Rot. Bonds4

About 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea

1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea (PubChem CID 8790421) has the molecular formula C19H19ClN2O2S2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
PubChem CID8790421
Molecular FormulaC19H19ClN2O2S2
Molecular Weight406.96 g/mol
Exact Mass406.06
IUPAC Name1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C19H19ClN2O2S2/c1-14-17(20)8-5-9-18(14)21-19(25)22(12-15-6-3-2-4-7-15)16-10-11-26(23,24)13-16/h2-11,16H,12-13H2,1H3,(H,21,25)/t16-/m0/s1
InChIKeyVTDNJEPFMZAOOU-INIZCTEOSA-N
XLogP4.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea
CID 129360570
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea
CID 8790363
1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8684407
1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 8684399
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea
CID 8684393
N-benzyl-2-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 93478726
1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea
CID 8747442
3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea
CID 9232059
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
3-(3-chloro-2-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 3511745
1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
CID 2098762

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea?
The IUPAC name of 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea (CID 8790421) is 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea?
The canonical SMILES for 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea is Cc1c(Cl)cccc1NC(=S)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea?
The InChIKey is VTDNJEPFMZAOOU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19ClN2O2S2/c1-14-17(20)8-5-9-18(14)21-19(25)22(12-15-6-3-2-4-7-15)16-10-11-26(23,24)13-16/h2-11,16H,12-13H2,1H3,(H,21,25)/t16-/m0/s1.
What are the key properties of 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea?
1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea has a molecular weight of 406.96 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea is sourced from PubChem (CID 8790421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).