carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate

C10H14ClN3O4S3 — CID 173445874

IUPACcarbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)OC(C[N+](=O)[O-])c1ccc(Cl)s1.NC(=O)S
InChIInChI=1S/C9H11ClN2O3S2.CH3NOS/c1-11(2)9(16)15-6(5-12(13)14)7-3-4-8(10)17-7;2-1(3)4/h3-4,6H,5H2,1-2H3;(H3,2,3,4)
InChIKeySNYIPQUOBOJOCS-UHFFFAOYSA-N
MW371.89 g/mol
LogP2.58
Rot. Bonds4

About carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate

carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate (PubChem CID 173445874) has the molecular formula C10H14ClN3O4S3 and a molecular weight of 371.89 g/mol. Its IUPAC name is carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate
PubChem CID173445874
Molecular FormulaC10H14ClN3O4S3
Molecular Weight371.89 g/mol
Exact Mass370.98
IUPAC Namecarbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)OC(C[N+](=O)[O-])c1ccc(Cl)s1.NC(=O)S
InChIInChI=1S/C9H11ClN2O3S2.CH3NOS/c1-11(2)9(16)15-6(5-12(13)14)7-3-4-8(10)17-7;2-1(3)4/h3-4,6H,5H2,1-2H3;(H3,2,3,4)
InChIKeySNYIPQUOBOJOCS-UHFFFAOYSA-N
XLogP2.58
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

carbamothioic S-acid;O-[1-(2,4-dichlorophenyl)-2-nitroethyl] N,N-dimethylcarbamothioate
CID 173445791
O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate
CID 88792668
[1-(5-chlorothiophen-2-yl)-2-hydroxyethyl] carbamate
CID 69369838
methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 43146898
N-(2-amino-2-sulfanylideneethyl)-N'-[1-(5-chlorothiophen-2-yl)ethyl]oxamide
CID 54954733
2-[1-(5-chlorothiophen-2-yl)propyl]-1-nitroguanidine
CID 119089471
ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate
CID 170987502
2-amino-2-(5-chlorothiophen-2-yl)-N',N'-dimethylacetohydrazide
CID 116849788
2-(5-chlorothiophen-2-yl)-N-methylpropanehydrazide
CID 116845748
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide
CID 134854320
methyl (2S)-2-amino-2-(5-chlorothiophen-2-yl)acetate
CID 12968026
bis[3-(5-chlorothiophen-2-yl)-1-(dimethylamino)-3-naphthalen-1-yloxypropyl] oxalate
CID 66577617

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate?
The IUPAC name of carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate (CID 173445874) is carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate?
The canonical SMILES for carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate is CN(C)C(=S)OC(C[N+](=O)[O-])c1ccc(Cl)s1.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate?
The InChIKey is SNYIPQUOBOJOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S2.CH3NOS/c1-11(2)9(16)15-6(5-12(13)14)7-3-4-8(10)17-7;2-1(3)4/h3-4,6H,5H2,1-2H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate?
carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate has a molecular weight of 371.89 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-[1-(5-chlorothiophen-2-yl)-2-nitroethyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 173445874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).