1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea

C10H21N3O3S — CID 117234704

IUPAC1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea
SMILESNCCCNC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H21N3O3S/c11-4-1-5-12-10(14)13-8-9-2-6-17(15,16)7-3-9/h9H,1-8,11H2,(H2,12,13,14)
InChIKeyVFMVZSMKQVVBNS-UHFFFAOYSA-N
MW263.36 g/mol
LogP-0.54
Rot. Bonds5

About 1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea

1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea (PubChem CID 117234704) has the molecular formula C10H21N3O3S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea
PubChem CID117234704
Molecular FormulaC10H21N3O3S
Molecular Weight263.36 g/mol
Exact Mass263.13
IUPAC Name1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea
SMILESNCCCNC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H21N3O3S/c11-4-1-5-12-10(14)13-8-9-2-6-17(15,16)7-3-9/h9H,1-8,11H2,(H2,12,13,14)
InChIKeyVFMVZSMKQVVBNS-UHFFFAOYSA-N
XLogP-0.54
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 117234622
1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117234633
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide
CID 102566565
1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 100686703
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 97244275
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
1-(2-aminoethyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 117234697
1-(2-aminoethyl)-3-(3-aminopropyl)urea
CID 154943147
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea
CID 94067645
1-(cyclopentylmethyl)-3-(5-hydroxypentyl)urea
CID 108902594

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea?
The IUPAC name of 1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea (CID 117234704) is 1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea?
The canonical SMILES for 1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea is NCCCNC(=O)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea?
The InChIKey is VFMVZSMKQVVBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O3S/c11-4-1-5-12-10(14)13-8-9-2-6-17(15,16)7-3-9/h9H,1-8,11H2,(H2,12,13,14).
What are the key properties of 1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea?
1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea has a molecular weight of 263.36 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea is sourced from PubChem (CID 117234704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).