1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea

C11H21N3O2S2 — CID 43828131

IUPAC1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
SMILESNCCCCCCNC(=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H21N3O2S2/c12-6-3-1-2-4-7-13-11(17)14-10-5-8-18(15,16)9-10/h5,8,10H,1-4,6-7,9,12H2,(H2,13,14,17)
InChIKeyMVFFXHYBFXSHJZ-UHFFFAOYSA-N
MW291.44 g/mol
LogP0.28
Rot. Bonds7

About 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea

1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea (PubChem CID 43828131) has the molecular formula C11H21N3O2S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea.

Molecular Properties

Compound Name1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
PubChem CID43828131
Molecular FormulaC11H21N3O2S2
Molecular Weight291.44 g/mol
Exact Mass291.11
IUPAC Name1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
SMILESNCCCCCCNC(=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H21N3O2S2/c12-6-3-1-2-4-7-13-11(17)14-10-5-8-18(15,16)9-10/h5,8,10H,1-4,6-7,9,12H2,(H2,13,14,17)
InChIKeyMVFFXHYBFXSHJZ-UHFFFAOYSA-N
XLogP0.28
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 43828128
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea
CID 3640731
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
CID 43828485
1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 43828062
1-cyclohexyl-3-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 2000352
1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 2000353
O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
CID 43827766
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea
CID 102551532
1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 102566877
O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
CID 102566838
1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 102566915
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea
CID 3810935

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
The IUPAC name of 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea (CID 43828131) is 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea.
What is the SMILES notation for 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
The canonical SMILES for 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea is NCCCCCCNC(=S)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
The InChIKey is MVFFXHYBFXSHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S2/c12-6-3-1-2-4-7-13-11(17)14-10-5-8-18(15,16)9-10/h5,8,10H,1-4,6-7,9,12H2,(H2,13,14,17).
What are the key properties of 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea has a molecular weight of 291.44 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea is sourced from PubChem (CID 43828131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).