1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

C14H26N2O4S3 — CID 4203006

IUPAC1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCCCCN(C(=S)NC1(C)CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S3/c1-3-4-7-16(12-5-8-22(17,18)10-12)13(21)15-14(2)6-9-23(19,20)11-14/h12H,3-11H2,1-2H3,(H,15,21)
InChIKeyQKFQSSFAYFRBSV-UHFFFAOYSA-N
MW382.57 g/mol
LogP0.73
Rot. Bonds5

About 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (PubChem CID 4203006) has the molecular formula C14H26N2O4S3 and a molecular weight of 382.57 g/mol. Its IUPAC name is 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
PubChem CID4203006
Molecular FormulaC14H26N2O4S3
Molecular Weight382.57 g/mol
Exact Mass382.11
IUPAC Name1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCCCCN(C(=S)NC1(C)CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S3/c1-3-4-7-16(12-5-8-22(17,18)10-12)13(21)15-14(2)6-9-23(19,20)11-14/h12H,3-11H2,1-2H3,(H,15,21)
InChIKeyQKFQSSFAYFRBSV-UHFFFAOYSA-N
XLogP0.73
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-1,3-bis(1,1-dioxothiolan-3-yl)thiourea
CID 4521203
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea
CID 7178866
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7178379
4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide
CID 115294208
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97064600
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3316245
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8785848

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (CID 4203006) is 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is CCCCN(C(=S)NC1(C)CCS(=O)(=O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is QKFQSSFAYFRBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S3/c1-3-4-7-16(12-5-8-22(17,18)10-12)13(21)15-14(2)6-9-23(19,20)11-14/h12H,3-11H2,1-2H3,(H,15,21).
What are the key properties of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 382.57 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 4203006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).