3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea

C13H23ClN2O4S3 — CID 3656595

IUPAC3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea
SMILESCC(C)CN(C(=S)NC1CS(=O)(=O)CC1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23ClN2O4S3/c1-9(2)5-16(10-3-4-22(17,18)6-10)13(21)15-12-8-23(19,20)7-11(12)14/h9-12H,3-8H2,1-2H3,(H,15,21)
InChIKeySCHBXOUXHCTVBL-UHFFFAOYSA-N
MW402.99 g/mol
LogP0.41
Rot. Bonds4

About 3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea

3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea (PubChem CID 3656595) has the molecular formula C13H23ClN2O4S3 and a molecular weight of 402.99 g/mol. Its IUPAC name is 3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea
PubChem CID3656595
Molecular FormulaC13H23ClN2O4S3
Molecular Weight402.99 g/mol
Exact Mass402.05
IUPAC Name3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea
SMILESCC(C)CN(C(=S)NC1CS(=O)(=O)CC1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23ClN2O4S3/c1-9(2)5-16(10-3-4-22(17,18)6-10)13(21)15-12-8-23(19,20)7-11(12)14/h9-12H,3-8H2,1-2H3,(H,15,21)
InChIKeySCHBXOUXHCTVBL-UHFFFAOYSA-N
XLogP0.41
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.99
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8683147
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 8683130
3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 98785446
3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 98785445
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea
CID 3262753
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea
CID 110299715
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 18573583
1-butyl-1,3-bis(1,1-dioxothiolan-3-yl)thiourea
CID 4521203
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-phenylbenzamide
CID 41076102
2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide
CID 130631308
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(4-propan-2-ylphenyl)thiourea
CID 8681124
1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8677912

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea?
The IUPAC name of 3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea (CID 3656595) is 3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea.
What is the SMILES notation for 3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea?
The canonical SMILES for 3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea is CC(C)CN(C(=S)NC1CS(=O)(=O)CC1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea?
The InChIKey is SCHBXOUXHCTVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O4S3/c1-9(2)5-16(10-3-4-22(17,18)6-10)13(21)15-12-8-23(19,20)7-11(12)14/h9-12H,3-8H2,1-2H3,(H,15,21).
What are the key properties of 3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea?
3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea has a molecular weight of 402.99 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea is sourced from PubChem (CID 3656595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).