4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine

C10H19N3S — CID 167088743

IUPAC4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
SMILESNC1=NC(CN2CCCC2)CCCS1
InChIInChI=1S/C10H19N3S/c11-10-12-9(4-3-7-14-10)8-13-5-1-2-6-13/h9H,1-8H2,(H2,11,12)
InChIKeyKRCPVAYKVKYWCJ-UHFFFAOYSA-N
MW213.35 g/mol
LogP1.29
Rot. Bonds2

About 4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine

4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine (PubChem CID 167088743) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine.

Molecular Properties

Compound Name4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
PubChem CID167088743
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
SMILESNC1=NC(CN2CCCC2)CCCS1
InChIInChI=1S/C10H19N3S/c11-10-12-9(4-3-7-14-10)8-13-5-1-2-6-13/h9H,1-8H2,(H2,11,12)
InChIKeyKRCPVAYKVKYWCJ-UHFFFAOYSA-N
XLogP1.29
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The IUPAC name of 4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine (CID 167088743) is 4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine.
What is the SMILES notation for 4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The canonical SMILES for 4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine is NC1=NC(CN2CCCC2)CCCS1.
What is the InChIKey of 4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The InChIKey is KRCPVAYKVKYWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c11-10-12-9(4-3-7-14-10)8-13-5-1-2-6-13/h9H,1-8H2,(H2,11,12).
What are the key properties of 4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine has a molecular weight of 213.35 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine is sourced from PubChem (CID 167088743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).