1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea

C14H23N3OS2 — CID 135779686

IUPAC1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea
SMILESCCCC[C@H](CC)CNC(=S)NNC(=O)c1cccs1
InChIInChI=1S/C14H23N3OS2/c1-3-5-7-11(4-2)10-15-14(19)17-16-13(18)12-8-6-9-20-12/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,16,18)(H2,15,17,19)/t11-/m0/s1
InChIKeyXNPQHJNHBDNING-NSHDSACASA-N
MW313.49 g/mol
LogP3.07
Rot. Bonds7

About 1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea

1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea (PubChem CID 135779686) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea
PubChem CID135779686
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea
SMILESCCCC[C@H](CC)CNC(=S)NNC(=O)c1cccs1
InChIInChI=1S/C14H23N3OS2/c1-3-5-7-11(4-2)10-15-14(19)17-16-13(18)12-8-6-9-20-12/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,16,18)(H2,15,17,19)/t11-/m0/s1
InChIKeyXNPQHJNHBDNING-NSHDSACASA-N
XLogP3.07
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea?
The IUPAC name of 1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea (CID 135779686) is 1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea.
What is the SMILES notation for 1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea?
The canonical SMILES for 1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea is CCCC[C@H](CC)CNC(=S)NNC(=O)c1cccs1.
What is the InChIKey of 1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea?
The InChIKey is XNPQHJNHBDNING-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-3-5-7-11(4-2)10-15-14(19)17-16-13(18)12-8-6-9-20-12/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,16,18)(H2,15,17,19)/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea?
1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea has a molecular weight of 313.49 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethylhexyl]-3-(thiophene-2-carbonylamino)thiourea is sourced from PubChem (CID 135779686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).