1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea

C16H18N2O2S2 — CID 7100843

IUPAC1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea
SMILESC[C@]1(NC(=S)Nc2ccc3ccccc3c2)CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O2S2/c1-16(8-9-22(19,20)11-16)18-15(21)17-14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10H,8-9,11H2,1H3,(H2,17,18,21)/t16-/m0/s1
InChIKeyPBYDVOJPMHDHHT-INIZCTEOSA-N
MW334.47 g/mol
LogP2.70
Rot. Bonds2

About 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea

1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea (PubChem CID 7100843) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea.

Molecular Properties

Compound Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea
PubChem CID7100843
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea
SMILESC[C@]1(NC(=S)Nc2ccc3ccccc3c2)CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O2S2/c1-16(8-9-22(19,20)11-16)18-15(21)17-14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10H,8-9,11H2,1H3,(H2,17,18,21)/t16-/m0/s1
InChIKeyPBYDVOJPMHDHHT-INIZCTEOSA-N
XLogP2.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-nitrophenyl)thiourea
CID 3753811
1-[4-(4-aminophenyl)sulfanylphenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
CID 102566823
1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 51414995
N-[3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 55583174
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821291
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
1-amino-N-naphthalen-2-ylcyclopropane-1-carboxamide
CID 65464637
O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate
CID 102566965
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide
CID 30414199
1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 43827990
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide
CID 7770326
2-(3-chlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7818825

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea?
The IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea (CID 7100843) is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea.
What is the SMILES notation for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea?
The canonical SMILES for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea is C[C@]1(NC(=S)Nc2ccc3ccccc3c2)CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea?
The InChIKey is PBYDVOJPMHDHHT-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-16(8-9-22(19,20)11-16)18-15(21)17-14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10H,8-9,11H2,1H3,(H2,17,18,21)/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea?
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea has a molecular weight of 334.47 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-naphthalen-2-ylthiourea is sourced from PubChem (CID 7100843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).