1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea

C12H16N2O3S2 — CID 40785237

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H16N2O3S2/c1-17-11-4-2-9(3-5-11)13-12(18)14-10-6-7-19(15,16)8-10/h2-5,10H,6-8H2,1H3,(H2,13,14,18)/t10-/m0/s1
InChIKeyBLGISOHAFZNJEE-JTQLQIEISA-N
MW300.41 g/mol
LogP1.17
Rot. Bonds3

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea (PubChem CID 40785237) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
PubChem CID40785237
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H16N2O3S2/c1-17-11-4-2-9(3-5-11)13-12(18)14-10-6-7-19(15,16)8-10/h2-5,10H,6-8H2,1H3,(H2,13,14,18)/t10-/m0/s1
InChIKeyBLGISOHAFZNJEE-JTQLQIEISA-N
XLogP1.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.17
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

1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea
CID 4968946
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 7452710
1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate
CID 102566476
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 42654840
4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 39342660
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea
CID 3752369
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913
O-(3-methoxyphenyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 102566974

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea (CID 40785237) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is BLGISOHAFZNJEE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-17-11-4-2-9(3-5-11)13-12(18)14-10-6-7-19(15,16)8-10/h2-5,10H,6-8H2,1H3,(H2,13,14,18)/t10-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 300.41 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 40785237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).