1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea

C19H30N4O2S2 — CID 8788577

IUPAC1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESO=C(NNC(=S)NCCCN1CCOCC1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C19H30N4O2S2/c24-18(17-14-15-6-3-1-2-4-7-16(15)27-17)21-22-19(26)20-8-5-9-23-10-12-25-13-11-23/h14H,1-13H2,(H,21,24)(H2,20,22,26)
InChIKeySHBWEGNRCRBMIS-UHFFFAOYSA-N
MW410.61 g/mol
LogP2.24
Rot. Bonds5

About 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea

1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 8788577) has the molecular formula C19H30N4O2S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID8788577
Molecular FormulaC19H30N4O2S2
Molecular Weight410.61 g/mol
Exact Mass410.18
IUPAC Name1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESO=C(NNC(=S)NCCCN1CCOCC1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C19H30N4O2S2/c24-18(17-14-15-6-3-1-2-4-7-16(15)27-17)21-22-19(26)20-8-5-9-23-10-12-25-13-11-23/h14H,1-13H2,(H,21,24)(H2,20,22,26)
InChIKeySHBWEGNRCRBMIS-UHFFFAOYSA-N
XLogP2.24
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea
CID 9149993
1-[(3-hydroxybenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8766893
N-(3-piperazin-1-ylpropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43443281
N-[3-(4-hydroxypiperidin-1-yl)propyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 111434010
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 2109385
1-[(4-fluorobenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8657307
N-(3-piperazin-1-ylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 119393555
N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164
N-(4-amino-4-sulfanylidenebutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 62666403
N-[(2R)-1-morpholin-4-ylpropan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 94116612
1-(2-morpholin-4-ylethyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
CID 2974218
2-morpholin-4-yl-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 46603919

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea (CID 8788577) is 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea is O=C(NNC(=S)NCCCN1CCOCC1)c1cc2c(s1)CCCCCC2.
What is the InChIKey of 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is SHBWEGNRCRBMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S2/c24-18(17-14-15-6-3-1-2-4-7-16(15)27-17)21-22-19(26)20-8-5-9-23-10-12-25-13-11-23/h14H,1-13H2,(H,21,24)(H2,20,22,26).
What are the key properties of 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 410.61 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 8788577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).