chloromethyl hydrogen sulfate;thiourea

C2H7ClN2O4S2 — CID 174353693

IUPACchloromethyl hydrogen sulfate;thiourea
SMILESNC(N)=S.O=S(=O)(O)OCCl
InChIInChI=1S/CH3ClO4S.CH4N2S/c2-1-6-7(3,4)5;2-1(3)4/h1H2,(H,3,4,5);(H4,2,3,4)
InChIKeyCANDJBPJGJUJBO-UHFFFAOYSA-N
MW222.67 g/mol
LogP-0.81
Rot. Bonds2

About chloromethyl hydrogen sulfate;thiourea

chloromethyl hydrogen sulfate;thiourea (PubChem CID 174353693) has the molecular formula C2H7ClN2O4S2 and a molecular weight of 222.67 g/mol. Its IUPAC name is chloromethyl hydrogen sulfate;thiourea.

Molecular Properties

Compound Namechloromethyl hydrogen sulfate;thiourea
PubChem CID174353693
Molecular FormulaC2H7ClN2O4S2
Molecular Weight222.67 g/mol
Exact Mass221.95
IUPAC Namechloromethyl hydrogen sulfate;thiourea
SMILESNC(N)=S.O=S(=O)(O)OCCl
InChIInChI=1S/CH3ClO4S.CH4N2S/c2-1-6-7(3,4)5;2-1(3)4/h1H2,(H,3,4,5);(H4,2,3,4)
InChIKeyCANDJBPJGJUJBO-UHFFFAOYSA-N
XLogP-0.81
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-sulfanylideneethyl) hydrogen sulfate
CID 175795767
azane;sulfooxy hydrogen sulfate;thiourea
CID 175196576
hydroxymethyl hydrogen sulfate;phosphane;urea
CID 161314681
chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride
CID 159335050
ethanedithioamide;sulfuric acid
CID 88778856
O-sulfooxy carbamothioate
CID 156613365
ethyl hydrogen sulfate
CID 6004
1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1)
CID 170846619
3-carbamoylbut-3-enyl hydrogen sulfate
CID 87919864
propyl hydrogen sulfate;sulfane;urea
CID 174898459
methanamine;propyl hydrogen sulfate
CID 174898654
(2-chloro-2-hydroxyethyl) hydrogen sulfate
CID 174412546

Frequently Asked Questions

What is the IUPAC name of chloromethyl hydrogen sulfate;thiourea?
The IUPAC name of chloromethyl hydrogen sulfate;thiourea (CID 174353693) is chloromethyl hydrogen sulfate;thiourea.
What is the SMILES notation for chloromethyl hydrogen sulfate;thiourea?
The canonical SMILES for chloromethyl hydrogen sulfate;thiourea is NC(N)=S.O=S(=O)(O)OCCl.
What is the InChIKey of chloromethyl hydrogen sulfate;thiourea?
The InChIKey is CANDJBPJGJUJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3ClO4S.CH4N2S/c2-1-6-7(3,4)5;2-1(3)4/h1H2,(H,3,4,5);(H4,2,3,4).
What are the key properties of chloromethyl hydrogen sulfate;thiourea?
chloromethyl hydrogen sulfate;thiourea has a molecular weight of 222.67 g/mol, XLogP of -0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl hydrogen sulfate;thiourea is sourced from PubChem (CID 174353693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).