N-pent-4-yn-2-ylthian-4-amine

C10H17NS — CID 115725201

IUPACN-pent-4-yn-2-ylthian-4-amine
SMILESC#CCC(C)NC1CCSCC1
InChIInChI=1S/C10H17NS/c1-3-4-9(2)11-10-5-7-12-8-6-10/h1,9-11H,4-8H2,2H3
InChIKeyPRPMQZRRZFPPLE-UHFFFAOYSA-N
MW183.32 g/mol
LogP1.88
Rot. Bonds3

About N-pent-4-yn-2-ylthian-4-amine

N-pent-4-yn-2-ylthian-4-amine (PubChem CID 115725201) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is N-pent-4-yn-2-ylthian-4-amine.

Molecular Properties

Compound NameN-pent-4-yn-2-ylthian-4-amine
PubChem CID115725201
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC NameN-pent-4-yn-2-ylthian-4-amine
SMILESC#CCC(C)NC1CCSCC1
InChIInChI=1S/C10H17NS/c1-3-4-9(2)11-10-5-7-12-8-6-10/h1,9-11H,4-8H2,2H3
InChIKeyPRPMQZRRZFPPLE-UHFFFAOYSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-pent-4-yn-2-yl-4-propan-2-ylcycloheptan-1-amine
CID 115763360
N-hex-5-yn-3-ylthian-4-amine
CID 115723527
4-(pent-4-yn-2-ylamino)cyclohexan-1-ol
CID 106595148
N-pentan-2-ylthian-4-amine
CID 43394859
N-(1-ethylsulfonylpropan-2-yl)thian-4-amine
CID 115626125
N-(4,4,4-trifluorobutan-2-yl)thian-4-amine
CID 103901644
N-butan-2-ylthiepan-4-amine
CID 164646547
N-pent-4-yn-2-yl-3-propan-2-ylcyclohexan-1-amine
CID 107448786
3-methoxy-N-pent-4-yn-2-ylcyclobutan-1-amine
CID 104871826
1,2-dimethyl-N-pent-4-yn-2-ylpiperidin-4-amine
CID 115725209
3-(thian-4-ylamino)pentanenitrile
CID 62646226
2-methyl-3-(thian-4-ylamino)butanenitrile
CID 131110408

Frequently Asked Questions

What is the IUPAC name of N-pent-4-yn-2-ylthian-4-amine?
The IUPAC name of N-pent-4-yn-2-ylthian-4-amine (CID 115725201) is N-pent-4-yn-2-ylthian-4-amine.
What is the SMILES notation for N-pent-4-yn-2-ylthian-4-amine?
The canonical SMILES for N-pent-4-yn-2-ylthian-4-amine is C#CCC(C)NC1CCSCC1.
What is the InChIKey of N-pent-4-yn-2-ylthian-4-amine?
The InChIKey is PRPMQZRRZFPPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-3-4-9(2)11-10-5-7-12-8-6-10/h1,9-11H,4-8H2,2H3.
What are the key properties of N-pent-4-yn-2-ylthian-4-amine?
N-pent-4-yn-2-ylthian-4-amine has a molecular weight of 183.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-yn-2-ylthian-4-amine is sourced from PubChem (CID 115725201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).