1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine

C13H29N3OS — CID 143105362

IUPAC1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine
SMILESCNC(CN(CC1CC1)OSN(C)C)C(C)(C)C
InChIInChI=1S/C13H29N3OS/c1-13(2,3)12(14-4)10-16(9-11-7-8-11)17-18-15(5)6/h11-12,14H,7-10H2,1-6H3
InChIKeyMZFGKYYIGMSKNI-UHFFFAOYSA-N
MW275.46 g/mol
LogP2.39
Rot. Bonds8

About 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine

1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine (PubChem CID 143105362) has the molecular formula C13H29N3OS and a molecular weight of 275.46 g/mol. Its IUPAC name is 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine
PubChem CID143105362
Molecular FormulaC13H29N3OS
Molecular Weight275.46 g/mol
Exact Mass275.20
IUPAC Name1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine
SMILESCNC(CN(CC1CC1)OSN(C)C)C(C)(C)C
InChIInChI=1S/C13H29N3OS/c1-13(2,3)12(14-4)10-16(9-11-7-8-11)17-18-15(5)6/h11-12,14H,7-10H2,1-6H3
InChIKeyMZFGKYYIGMSKNI-UHFFFAOYSA-N
XLogP2.39
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine?
The IUPAC name of 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine (CID 143105362) is 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine is CNC(CN(CC1CC1)OSN(C)C)C(C)(C)C.
What is the InChIKey of 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine?
The InChIKey is MZFGKYYIGMSKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3OS/c1-13(2,3)12(14-4)10-16(9-11-7-8-11)17-18-15(5)6/h11-12,14H,7-10H2,1-6H3.
What are the key properties of 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine?
1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine has a molecular weight of 275.46 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(cyclopropylmethyl)-1-N-(dimethylaminosulfanyloxy)-2-N,3,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 143105362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).