2-chloroethylthiourea

C3H7ClN2S — CID 54089131

IUPAC2-chloroethylthiourea
SMILESNC(=S)NCCCl
InChIInChI=1S/C3H7ClN2S/c4-1-2-6-3(5)7/h1-2H2,(H3,5,6,7)
InChIKeyMSPOLKDRZJCLMQ-UHFFFAOYSA-N
MW138.62 g/mol
LogP0.06
Rot. Bonds2

About 2-chloroethylthiourea

2-chloroethylthiourea (PubChem CID 54089131) has the molecular formula C3H7ClN2S and a molecular weight of 138.62 g/mol. Its IUPAC name is 2-chloroethylthiourea.

Molecular Properties

Compound Name2-chloroethylthiourea
PubChem CID54089131
Molecular FormulaC3H7ClN2S
Molecular Weight138.62 g/mol
Exact Mass138.00
IUPAC Name2-chloroethylthiourea
SMILESNC(=S)NCCCl
InChIInChI=1S/C3H7ClN2S/c4-1-2-6-3(5)7/h1-2H2,(H3,5,6,7)
InChIKeyMSPOLKDRZJCLMQ-UHFFFAOYSA-N
XLogP0.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.62
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethylthiourea?
The IUPAC name of 2-chloroethylthiourea (CID 54089131) is 2-chloroethylthiourea.
What is the SMILES notation for 2-chloroethylthiourea?
The canonical SMILES for 2-chloroethylthiourea is NC(=S)NCCCl.
What is the InChIKey of 2-chloroethylthiourea?
The InChIKey is MSPOLKDRZJCLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClN2S/c4-1-2-6-3(5)7/h1-2H2,(H3,5,6,7).
What are the key properties of 2-chloroethylthiourea?
2-chloroethylthiourea has a molecular weight of 138.62 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethylthiourea is sourced from PubChem (CID 54089131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).