1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea

C14H21N3O2S2 — CID 2209570

IUPAC1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea
SMILESCOCCCNC(=S)NNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H21N3O2S2/c1-19-8-4-7-15-14(20)17-16-13(18)12-9-10-5-2-3-6-11(10)21-12/h9H,2-8H2,1H3,(H,16,18)(H2,15,17,20)
InChIKeyKARYRXMUXLAOHQ-UHFFFAOYSA-N
MW327.48 g/mol
LogP1.77
Rot. Bonds5

About 1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea

1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea (PubChem CID 2209570) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea
PubChem CID2209570
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea
SMILESCOCCCNC(=S)NNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H21N3O2S2/c1-19-8-4-7-15-14(20)17-16-13(18)12-9-10-5-2-3-6-11(10)21-12/h9H,2-8H2,1H3,(H,16,18)(H2,15,17,20)
InChIKeyKARYRXMUXLAOHQ-UHFFFAOYSA-N
XLogP1.77
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea (CID 2209570) is 1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea is COCCCNC(=S)NNC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of 1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea?
The InChIKey is KARYRXMUXLAOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-19-8-4-7-15-14(20)17-16-13(18)12-9-10-5-2-3-6-11(10)21-12/h9H,2-8H2,1H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea?
1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea has a molecular weight of 327.48 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea is sourced from PubChem (CID 2209570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).