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

C14H23N3OS2 — CID 9328300

IUPAC1-[(2S)-2-methylheptyl]-3-(thiophene-3-carbonylamino)thiourea
SMILESCCCCC[C@H](C)CNC(=S)NNC(=O)c1ccsc1
InChIInChI=1S/C14H23N3OS2/c1-3-4-5-6-11(2)9-15-14(19)17-16-13(18)12-7-8-20-10-12/h7-8,10-11H,3-6,9H2,1-2H3,(H,16,18)(H2,15,17,19)/t11-/m0/s1
InChIKeyXDFAUELKFKIJHO-NSHDSACASA-N
MW313.49 g/mol
LogP3.07
Rot. Bonds7

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

1-[(2S)-2-methylheptyl]-3-(thiophene-3-carbonylamino)thiourea (PubChem CID 9328300) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[(2S)-2-methylheptyl]-3-(thiophene-3-carbonylamino)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-methylheptyl]-3-(thiophene-3-carbonylamino)thiourea
PubChem CID9328300
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name1-[(2S)-2-methylheptyl]-3-(thiophene-3-carbonylamino)thiourea
SMILESCCCCC[C@H](C)CNC(=S)NNC(=O)c1ccsc1
InChIInChI=1S/C14H23N3OS2/c1-3-4-5-6-11(2)9-15-14(19)17-16-13(18)12-7-8-20-10-12/h7-8,10-11H,3-6,9H2,1-2H3,(H,16,18)(H2,15,17,19)/t11-/m0/s1
InChIKeyXDFAUELKFKIJHO-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylheptyl]-3-(thiophene-3-carbonylamino)thiourea?
The IUPAC name of 1-[(2S)-2-methylheptyl]-3-(thiophene-3-carbonylamino)thiourea (CID 9328300) is 1-[(2S)-2-methylheptyl]-3-(thiophene-3-carbonylamino)thiourea.
What is the SMILES notation for 1-[(2S)-2-methylheptyl]-3-(thiophene-3-carbonylamino)thiourea?
The canonical SMILES for 1-[(2S)-2-methylheptyl]-3-(thiophene-3-carbonylamino)thiourea is CCCCC[C@H](C)CNC(=S)NNC(=O)c1ccsc1.
What is the InChIKey of 1-[(2S)-2-methylheptyl]-3-(thiophene-3-carbonylamino)thiourea?
The InChIKey is XDFAUELKFKIJHO-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-3-4-5-6-11(2)9-15-14(19)17-16-13(18)12-7-8-20-10-12/h7-8,10-11H,3-6,9H2,1-2H3,(H,16,18)(H2,15,17,19)/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-methylheptyl]-3-(thiophene-3-carbonylamino)thiourea?
1-[(2S)-2-methylheptyl]-3-(thiophene-3-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-methylheptyl]-3-(thiophene-3-carbonylamino)thiourea is sourced from PubChem (CID 9328300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).