1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea

C13H25IN4O3S — CID 88971120

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea
SMILESO=C(NCCN1CCS(=O)(=O)CC1)NC1CCC(NI)CC1
InChIInChI=1S/C13H25IN4O3S/c14-17-12-3-1-11(2-4-12)16-13(19)15-5-6-18-7-9-22(20,21)10-8-18/h11-12,17H,1-10H2,(H2,15,16,19)
InChIKeyJKAFBPMLKBHAAN-UHFFFAOYSA-N
MW444.34 g/mol
LogP0.27
Rot. Bonds5

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea (PubChem CID 88971120) has the molecular formula C13H25IN4O3S and a molecular weight of 444.34 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea
PubChem CID88971120
Molecular FormulaC13H25IN4O3S
Molecular Weight444.34 g/mol
Exact Mass444.07
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea
SMILESO=C(NCCN1CCS(=O)(=O)CC1)NC1CCC(NI)CC1
InChIInChI=1S/C13H25IN4O3S/c14-17-12-3-1-11(2-4-12)16-13(19)15-5-6-18-7-9-22(20,21)10-8-18/h11-12,17H,1-10H2,(H2,15,16,19)
InChIKeyJKAFBPMLKBHAAN-UHFFFAOYSA-N
XLogP0.27
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea (CID 88971120) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea is O=C(NCCN1CCS(=O)(=O)CC1)NC1CCC(NI)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea?
The InChIKey is JKAFBPMLKBHAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25IN4O3S/c14-17-12-3-1-11(2-4-12)16-13(19)15-5-6-18-7-9-22(20,21)10-8-18/h11-12,17H,1-10H2,(H2,15,16,19).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea has a molecular weight of 444.34 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[4-(iodoamino)cyclohexyl]urea is sourced from PubChem (CID 88971120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).