O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate

C12H14ClNO3S2 — CID 102566946

IUPACO-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
SMILESO=S1(=O)CCC(CNC(=S)Oc2cccc(Cl)c2)C1
InChIInChI=1S/C12H14ClNO3S2/c13-10-2-1-3-11(6-10)17-12(18)14-7-9-4-5-19(15,16)8-9/h1-3,6,9H,4-5,7-8H2,(H,14,18)
InChIKeyVXEZVYPDUVDLTE-UHFFFAOYSA-N
MW319.83 g/mol
LogP2.03
Rot. Bonds3

About O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate

O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate (PubChem CID 102566946) has the molecular formula C12H14ClNO3S2 and a molecular weight of 319.83 g/mol. Its IUPAC name is O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate.

Molecular Properties

Compound NameO-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
PubChem CID102566946
Molecular FormulaC12H14ClNO3S2
Molecular Weight319.83 g/mol
Exact Mass319.01
IUPAC NameO-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
SMILESO=S1(=O)CCC(CNC(=S)Oc2cccc(Cl)c2)C1
InChIInChI=1S/C12H14ClNO3S2/c13-10-2-1-3-11(6-10)17-12(18)14-7-9-4-5-19(15,16)8-9/h1-3,6,9H,4-5,7-8H2,(H,14,18)
InChIKeyVXEZVYPDUVDLTE-UHFFFAOYSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 102566969
(2R)-2-(3-chlorophenoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 94006431
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
1-(3-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]cyclopropane-1-carboxamide
CID 94006812
1-(3-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 56811496
naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43827357
2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148761
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 97333341
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111639998
2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 97228233
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899

Frequently Asked Questions

What is the IUPAC name of O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The IUPAC name of O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate (CID 102566946) is O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate.
What is the SMILES notation for O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The canonical SMILES for O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate is O=S1(=O)CCC(CNC(=S)Oc2cccc(Cl)c2)C1.
What is the InChIKey of O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The InChIKey is VXEZVYPDUVDLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S2/c13-10-2-1-3-11(6-10)17-12(18)14-7-9-4-5-19(15,16)8-9/h1-3,6,9H,4-5,7-8H2,(H,14,18).
What are the key properties of O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate has a molecular weight of 319.83 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate is sourced from PubChem (CID 102566946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).