1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea

C18H34N4O4S4 — CID 3277017

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea
SMILESCC1(NC(=S)NCCCCCCNC(=S)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C18H34N4O4S4/c1-17(7-11-29(23,24)13-17)21-15(27)19-9-5-3-4-6-10-20-16(28)22-18(2)8-12-30(25,26)14-18/h3-14H2,1-2H3,(H2,19,21,27)(H2,20,22,28)
InChIKeyQNDNBTHPIOORKV-UHFFFAOYSA-N
MW498.76 g/mol
LogP0.63
Rot. Bonds9

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea (PubChem CID 3277017) has the molecular formula C18H34N4O4S4 and a molecular weight of 498.76 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea
PubChem CID3277017
Molecular FormulaC18H34N4O4S4
Molecular Weight498.76 g/mol
Exact Mass498.15
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea
SMILESCC1(NC(=S)NCCCCCCNC(=S)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C18H34N4O4S4/c1-17(7-11-29(23,24)13-17)21-15(27)19-9-5-3-4-6-10-20-16(28)22-18(2)8-12-30(25,26)14-18/h3-14H2,1-2H3,(H2,19,21,27)(H2,20,22,28)
InChIKeyQNDNBTHPIOORKV-UHFFFAOYSA-N
XLogP0.63
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.76
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

1,1'-Hexane-1,6-diylbis[3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea]
CID 3627090
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)thiourea
CID 3619385
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 1846906
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 1846908
1-(3-Methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea
CID 3794627
1-(1,1-Dioxothiolan-3-yl)-3-[6-[(1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea
CID 4587507
1-Methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[[methyl-(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]amino]hexyl]urea
CID 5112309
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 6578384
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7178679
1-(3-Methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea
CID 18801598
1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 25426255
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-[6-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylamino]hexyl]thiourea
CID 25895973

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea (CID 3277017) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea is CC1(NC(=S)NCCCCCCNC(=S)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea?
The InChIKey is QNDNBTHPIOORKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O4S4/c1-17(7-11-29(23,24)13-17)21-15(27)19-9-5-3-4-6-10-20-16(28)22-18(2)8-12-30(25,26)14-18/h3-14H2,1-2H3,(H2,19,21,27)(H2,20,22,28).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea has a molecular weight of 498.76 g/mol, XLogP of 0.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]hexyl]thiourea is sourced from PubChem (CID 3277017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).