[[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea

C10H19N3S2 — CID 916128

IUPAC[[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea
SMILESCC[C@@H]1S[C@H](C)CC(=NNC(N)=S)[C@H]1C
InChIInChI=1S/C10H19N3S2/c1-4-9-7(3)8(5-6(2)15-9)12-13-10(11)14/h6-7,9H,4-5H2,1-3H3,(H3,11,13,14)/t6-,7-,9+/m1/s1
InChIKeyUAUHIFSBKYNFHU-BHNWBGBOSA-N
MW245.42 g/mol
LogP2.12
Rot. Bonds2

About [[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea

[[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea (PubChem CID 916128) has the molecular formula C10H19N3S2 and a molecular weight of 245.42 g/mol. Its IUPAC name is [[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea
PubChem CID916128
Molecular FormulaC10H19N3S2
Molecular Weight245.42 g/mol
Exact Mass245.10
IUPAC Name[[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea
SMILESCC[C@@H]1S[C@H](C)CC(=NNC(N)=S)[C@H]1C
InChIInChI=1S/C10H19N3S2/c1-4-9-7(3)8(5-6(2)15-9)12-13-10(11)14/h6-7,9H,4-5H2,1-3H3,(H3,11,13,14)/t6-,7-,9+/m1/s1
InChIKeyUAUHIFSBKYNFHU-BHNWBGBOSA-N
XLogP2.12
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea with MolForge

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Related Compounds

(2Z)-2-(2-ethyl-3,6-dimethyltetrahydro-4H-thiopyran-4-ylidene)hydrazinecarboxamide
CID 6070880
2-(2-ethyl-3,6-dimethyldihydro-2H-thiopyran-4(3H)-ylidene)hydrazinecarboxamide
CID 4328634
2-[4-(Ethylsulfanyl)-3-methylbutan-2-ylidene]hydrazine-1-carbothioamide
CID 71339972
[[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
CID 917007
2-(2-ethyl-3,6-dimethyldihydro-2H-thiopyran-4(3H)-ylidene)hydrazinecarbothioamide
CID 3697719
[(Z)-[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea
CID 5418826
[(Z)-[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
CID 5418959
(2Z)-2-(2-ethyl-3,6-dimethyltetrahydro-4H-thiopyran-4-ylidene)hydrazinecarbothioamide
CID 5897848
[(E)-[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea
CID 6341027
[(E)-[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
CID 6341036
[(E)-(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea
CID 6373426
[(E)-(2-ethyl-3,6-dimethylthian-4-ylidene)amino]urea
CID 6382191

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea?
The IUPAC name of [[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea (CID 916128) is [[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea.
What is the SMILES notation for [[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea?
The canonical SMILES for [[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea is CC[C@@H]1S[C@H](C)CC(=NNC(N)=S)[C@H]1C.
What is the InChIKey of [[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea?
The InChIKey is UAUHIFSBKYNFHU-BHNWBGBOSA-N. The full InChI is InChI=1S/C10H19N3S2/c1-4-9-7(3)8(5-6(2)15-9)12-13-10(11)14/h6-7,9H,4-5H2,1-3H3,(H3,11,13,14)/t6-,7-,9+/m1/s1.
What are the key properties of [[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea?
[[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea has a molecular weight of 245.42 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]thiourea is sourced from PubChem (CID 916128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).